Indonesia Conference Directory

Corresponding Author
Prahenusa Wahyu Ciptadi

Institutions
Universitas PGRI Yogyakarta

Abstract
The IoT is gaining increasing attention. The overall aim is to interconnect the physical with the digital world. Therefore, the physical world is measured by sensors and translated into processible data, and data has to be translated into commands to be executed by actuators. Three important factors propelling the IoT forward are sensing nodes, embedded processing, and communication. This transformation is acompanied with the emergence of cloud computing capabilities supported by an increase in storage capacity, high end processing, and Machine to Machine (M2M) communication for data transport with security. With cloud computing technology, data will be stored and accessed anywhere needed with a support of powerful computing performance, efficient storage infrastructure for heterogeneous systems and software which configures and controls these different devices. The Machine to Machine (M2M) communication technology is needed, because the massive explosion of online services, further inspired by the smartphone and handheld revolution, which made these services highly accessible, has created a demand to leverage technology. In this paper, a brief introduction aquaponics farming system is given and the IoT with cloud storage and M2M communication is explained. This will also benefit the IoT in its ease of use in day-to-day life and believe to be future in this area which is getting ready for its revolution.

Keywords
Aquaponics, Internet of Things, Cloud Computing, Machine to Machine communication.

Topic
Information Technology

Link: https://ifory.id/abstract/KzXMpxa9RnUD

Corresponding Author
Mega Novita

Institutions
a) Faculty of Engineering and Informatics, Universitas PGRI Semarang, Jl. Sidodadi-Timur No.24 Semarang, Central Java 50232, Indonesia
*novita[at]upgris.ac.id
b) Lembaga Penelitian dan Pengabdian Kepada Masyarakat, Universitas PGRI Semarang, Jl. Lontar No.1 Semarang, Central Java 50232, Indonesia
c) School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen Sanda, Hyogo 669-1337 Japan

Abstract
Up to recently, it has been difficult to calculate the multiplet energies of compounds using one-electron approach. Since it only considers one electron and one nuclei, the interaction among the electrons are neglected. Previously we have successfully estimated the 2E and 4T2 levels of ruby at 0 pressure using one-electron approach based on Ohnisi-s method. We also compare the result with those calculated by many-electron approach. The one-electron approach carried out in this work is a first-principles Discrete Variational-Xα (DV-Xα) calculation. In this work, we want to perform similar study not only at 0 pressure but up to 110 GPa. We estimated the lattice relaxation effect due to the Cr3+ substitution and due to the applied pressure by using two different methods i.e., Shannon-s crystal radii and geometry optimizations. Two different types of model cluster consisting of 7 and 63 atoms will be used. The 4T2 level is simply estimated by the crystal field splitting (10Dq). Whereas the 2E level is estimated by the barycenter of t2g3 configuration.

Keywords
pressure, first-principles, CASTEP, a-Al2O3

Topic
DV-Xa Method

Link: https://ifory.id/abstract/uYLHZTGXadkB

Corresponding Author
Shuuichi Katumoto

Institutions
¹Department of Advanced Materials Science, Faculty of Engineering, Kagawa University,
²Department of Chemistry, Faculty of Science, Okayama University of Science
E-mail : s19g558[at]stu.kagawa-u.ac.jp

Abstract
Because of the chiral nature of the building blocks of living matter, an optical phenomena associated with the chirality constitute an important topic in physical chemistry. The specific optical rotation, which is a parameter for the characterization of the natural optical activity, depends strongly on the conformation of the molecule. In this study, we investigated the dependence of the optical rotation on a molecular conformation in the gas phase by calculating the electronic states of seven kind of chiral amino acids using the DV-Xα method. As a result, we can confirm the existence of an antibonding orbital on the side chain and the optical rotations are strongly related.

Keywords
Chiral Optical Rotation

Topic
DV-Xa Method

Link: https://ifory.id/abstract/uDrbRzMEgtpV

Corresponding Author
Masahiro Mikuriya

Institutions
Kwansei Gakuin University and Shimane University

Abstract
Organic chelate ligands are useful to develop metal-organic systems. Especially N,N,S-tridentate thiolic ligands have a great affinity for many kinds of metal ions to form various metal complexes from mononuclear to polynuclear species. On the other hand, the corresponding N,N,O-tridentate alcholic ligands form dinuclear CuII species exclusively. We focused on these systems in the hope of obtaining new feature of metal thiolates, elucidating interesting crystal structures and spectral properties, although most thiolato complexes are diamagnetic. We obtained mononuclear and trinuclear CoIII species with 2-[(3-aminopropyl)amino]ethanethiol. The CoIII species reacted with oxygen to form the corresponding sulfinato CoIII species. Their conversion was monitored by UV-vis spectra and DFT calculations were performed for the thiolate and sulfinato complexes. We also obtained molybdenum complexes. We will discuss these features based on the crystal structures.

Keywords
metal complexes, thiolic ligand, cobalt complexes, molybdenum complexes

Topic
DV-Xa Method

Link: https://ifory.id/abstract/4C9vF7GVQPfe

Corresponding Author
Mikhail G. Brik

Institutions
1. College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065, People-s Republic of China
2. Institute of Physics, University of Tartu, W. Ostwald Str. 1, Tartu 50411, Estonia
3. Institute of Physics, Jan Długosz University, Armii Krajowej 13/15, PL-42200 Częstochowa, Poland

Abstract
First-principles methods of calculations of electronic and optical properties of impurity ions in solids allow for a quantitative treatment of microscopic crystal field effects. In other words, they give a possibility of calculating the impurity ions energy levels for different geometric configurations of impurity centers, including changing chemical bond lengths and angles between those chemical bonds. From these calculations, it is possible to extract the distance dependence of the crystal field strength 10Dq, estimate the electron-vibrational interaction constants, Jahn-Teller stabilization energy, Huang-Rhys factors, Stokes shift between the absorption and emission spectra. The obtained results can be used not only for explanation of the already existing experimental results, but for the prediction of optical properties of new materials. In this presentation several examples of such calculations will be given in detail [1-6] along with discussion of practical importance of the obtained results and their potential predictive power. References: [1] M.G. Brik, K. Ogasawara, Phys. Rev. B 74 (2006) 045105. [2] M.G. Brik, J. Phys. Chem. Solids 68 (2007) 1341. [3] M.G. Brik, N.M. Avram, J. Phys.: Condens. Matter 21 (2009) 155502. [4] M.G. Brik, N.M. Avram, C.-G. Ma, Comput. Mater. Sci. 50 (2011) 2482. [5] M.G. Brik, C.N. Avram, J. Lumin. 131 (2011) 2642. [6] M.G. Brik, Physica B 532 (2018) 178.

Keywords
first-principles calculations; crystal field splitting; transition metal ions; Stokes shift

Topic
DV-Xa Method

Link: https://ifory.id/abstract/PAnwGxMRKzBX

Corresponding Author
Sou Ryuzaki

Institutions
a, IMCE Kyushu University
b, JST PRESTO,
*ryuzaki[at]ms.ifoc.kyushu-u.ac.jp
c, ISIR Osaka University

Abstract
Rapid structural analysis methods for biomolecules and biomaterials consisting of single or several molecules in solution represent innovative technologies to reveal their functions because the functions strongly depend on their own structures. However, there presently exist no rapid structural analysis methods for single nanomaterials suspended in liquid environment. Nanopore sensors have been widely used to investigate the volume of particles and molecules passing through the pore by probing temporal changes in the ionic current pulses. These pulse sensors have been developed for not only size but also shape of analyte during recent years. Smaller aspect ratio defined as the ratio of the depth to the diameter and a high-speed current detection system provide greater spatial resolution, i.e. tomograms of a material passing through a nanopore. Here we will report the development of low-aspect-ratio nanopores with a spatial resolution of ca.35.5 nm and the 10 MHz-current-amplifier, resulting in realization of ultrafast time resolutions of 1.0 μs for the tomography analysis of a material passing through a nanopore. Combining state-of-the-art technologies with multiphysics simulation methods to translate ionic current data into tomograms of nanomaterials passing through a nanopore, we have achieved rapid structural analysis of single and dabble polystyrene (Pst) beads, and bionanomaterials such as E-colis in aqueous solutions [1]. In addition, we will also report plasmonic nanopore devices, which enable us to detect Surface-enhanced Raman Spectrum of a material inside a nanopore. The nanopore devices will be innovative technologies for the fields of nanobiodevices and structural biology. [1] S. Ryuzaki, et al., Nanotechnology 28 (2017) 15550

Keywords
nanopore

Topic
Biology

Link: https://ifory.id/abstract/2hVKXN8gWekC

Corresponding Author
Mega Novita

Institutions
a) Faculty of Engineering and Informatics, Universitas PGRI Semarang, Jl. Sidodadi-Timur No.24 Semarang, Central Java 50232, Indonesia
*novita[at]upgris.ac.id
b) Faculty of Mathematics, Natural Science and Information Technology Eduation, Universitas PGRI Semarang, Jl. Sidodadi-Timur No.24 Semarang, Central Java 50232, Indonesia
c) Lembaga Penelitian dan Pengabdian Kepada Masyarakat, Universitas PGRI Semarang, Jl. Lontar No.1 Semarang, Central Java 50232, Indonesia
d) School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen Sanda, Hyogo 669-1337 Japan

Abstract
In this work we estimated the optical properties of α-Al2O3: Co3+. We constructed model clusters consisting of 7 and 63 atoms. The lattice relaxation effects due to the Co3+ substitution were calculated using Shannon-s crystal radii method and geometry optimizations in the Cambridge Serial Total Energy Package (CASTEP) method. The one-electron Discrete Variational-Xα (DV-Xα) method was used to estimate the molecular orbital energies, while the many-electron Discrete Variational Multielectron (DVME) method was used to estimate the d-d absorption spectra.

Keywords
Co3+, a-Al2O3, first-principles, DV-Xa, DVME

Topic
DV-Xa Method

Link: https://ifory.id/abstract/N2HncRKrGewB

Corresponding Author
Judo Fusamoto

Institutions
Department of Chemistry, Kwansei Gakuin University

Abstract
The prediction of multiplet energies of dn ions such as transition metal ions in crystals is important for the development of novel optical materials. The first-principles calculations of the multiplet energies can be performed by the discrete variational multi-electron (DVME) method which is based on the configuration-interaction (CI) approach. Although the mutiplet energies calculated by CI calculations are generally overestimated, the overestimation can be corrected by considering the configuration-dependent correction (CDC) and the correlation correction (CC). For example, the experimental multiplet energies of V3+ and Cr3+ in α-Al2O3 were well reproduced by first-principles calculations considering CDC-CC. However, for d5 and d6 ions, the conditions of CDC-CC such as the considered transition processes have not been established. In this study, in order to optimize the conditions of CDC-CC, we performed first-principles calculations of the multiplet energies of Fe3+ and Co3+ in α-Al2O3 considering CDC-CC based on various transition processes. As a result, we could optimize the conditions of CDC-CC for Fe3+ and Co3+ in α-Al2O3 and successfully reproduced the experimental multiplet energies. By consideration of CDC-CC, the repulsion between electrons was suppressed and the overestimation of the multiplet splittings was reduced.

Keywords
First-principles calculation, Multiplet, Transition metal

Topic
DV-Xa Method

Link: https://ifory.id/abstract/RmBQhgnLExrJ

Corresponding Author
Stefanus Muryanto

Institutions
Department of Chemical Engineering,
Universitas 17 Agustus 1945 Semarang

Abstract
Phosphorus (P) is the eleventh most abundant element on Earth and is essential for life, but its presence in surplus quantities is problematic. Excessive P is responsible for eutrophication of water bodies which causes deterioration of aquatic environments, naturally and economically. Also, excess of P instigates operational problems for industrial facilities due to scale formation and accumulation, which may considerably hamper heat and mass transfer and translates into substantial financial loss. In many cases, the major component of the scale is a phosphate mineral (MgNH4PO4.6H2O), widely known as struvite. In contrast, due to its low solubility and its P content, struvite is an excellent fertilizer. The primary source of P is the phosphate rock, a non-renewable resource, of which about 80% is used as raw material for fertilizers. In line with increasing global population, demand for fertilizers increases rapidly, resulting in the dwindling availability of P world-wide. Thus serious attention is paid for P recovery and reuse. This paper focuses on P recovery from wastewater through crystallization of struvite. Firstly, a brief description of the theory of crystallization is presented. Then, basic research on crystallization of struvite is discussed. Finally, the different processes for P recovery as struvite are described.

Keywords
crystallization, Phosphorus, struvite

Topic
Biology

Link: https://ifory.id/abstract/VDTB3Q6ZKfnc

Corresponding Author
Ery Fatarina Purwaningtyas

Institutions
1*)Lecture staff in Chemical Engineering Department, University of 17 Agustus 1945 Semarang
2) Students of the Chemical Engineering Department, University of 17 Agustus 1945, Semarang

Abstract
Surfactants are widely used in pharmaceuticals, perfumes, cosmetics, food and beverages. One type of surfactant produced from the synthesis of palm oil is mono-diglyceride which can function as an emulsifier. Ketapang (Terminalia catappa Linn) is a beach tree with a wide spread area, whose seeds have not been utilized optimally. The content of Ketapang seed oil has the potential to be converted into mono-diglyceride surfactant. This study uses experimental laboratory methods, while parameter optimization is done by the two level factorial design method. The raw materials used were Ketapang seeds from around the campus of Semarang 17 Agustus 1945 University, n-butanol solvents, glycerol, MgO catalysts. During the glycerolysis process, 8 run experiments were carried out with 3 variables which changed in temperature (60 & 90OC); MgO catalyst (2 & 4%) and solvent / 10 g oil volume 20 and 40 ml, while the variable is the weight of 25 gram ketapang seed oil; stirring speed of 400 rpm; reaction time of 4 hours; ratio of glycerol 2.5 ml / 10 g oil; and 24-hour deposition time. From the results of the study, the influential variable is temperature. The optimum results were obtained at conditions of 90OC, 4% MgO catalyst, solvent volume of 20 ml / 10g ketapang seed oil and yield 18.27 %. The resulting surfactant has the characteristics of acid number 57.2 mg KOH / gr, saponification number 218 mg KOH / gr. Surfactant has HLB value 14.75, meaning that the surfactant functions as an O / W type emulsifier or as detergent agent.

Keywords
ketapang seed oil, glycerolysis, surfactant

Topic
Biology

Link: https://ifory.id/abstract/Wed3wa8uKc6G

Corresponding Author
Hayato Obata

Institutions
Department of Chemisry,Kwansei Gakuin University

Abstract
The 4f2-4f15d1 transition energies of Pr3+ in fluorides are utilized for various optical materials such as solid-state lasers, phosphors, and scintillators. Therefore, it is important to predict such energies of unknown materials for theoretical design of novel optical materials. In this study, we tried to predict the 4f2-4f15d1 transition energies of Pr3+ in fluorides based on first-principles calculations and machine learning. The first-principles calculations were performed based on the relativistic discrete variational multi-electron (DVME) method using the model clusters composed of the central Pr3+ and the anions closer than the nearest cation. Although the calculated 4f2-4f15d1 transition energies of Pr3+ in fluorides showed a relatively good correlation with the experimental ones, the theoretical values tend to be overestimated by ca. 2 eV. In order to improve the accuracy of the prediction, we used the calculated transition energies as an attribute for machine learning. As a result, the regression formula to predict the 4f2-4f15d1 transition energy of Pr3+ in fluorides has been derived by machine learning using the theoretical 4f2-4f15d1 transition energy as well as some other electronic and structural parameters as the attributes. The accuracy of the prediction was significantly improved compared to the simple first-principles calculations.

Keywords
The 4f2-4f15d1 transition energies of Pr3+ in fluorides,machine learning

Topic
DV-Xa Method

Link: https://ifory.id/abstract/4xfrMNQKkvTj

Corresponding Author
Hiroyuki Hori

Institutions
Department of Chemistry, Kwansei Gakuin University

Abstract
Eu2+ ions are utilized as luminescent ions in solid-state lasers and phosphors. Therefore, the prediction of the 4f7→4f65d1 transition energy of Eu2+ in crystals is important to develop novel luminescent materials. In this work, we tried to predict the 4f7→4f65d1 transition energy of Eu2+ in oxides using first-principles calculations and machine learning. The first-principles calculations were performed based on the discrete variational multi-electron (DVME) method using small clusters composed of Eu2+ and all anions closer than the closest cation. Although the calculated 4f7→4f65d1 transition energies and the experimental ones showed some correlation, the theoretical values tend to be larger than the experimental ones by ca. 1.5 eV. Since machine learning enables one to create a predictive model of an output based on attributes, we tried to create a predictive model of the 4f7→4f65d1 transition energy of Eu2+ in oxides by machine learning using the calculated 4f7→4f65d1 transition energies and other electronic and structural parameters as the attributes. The obtained predictive model significantly improved the correlation between the predicted 4f7→4f65d1 transition energies and the experimental ones.

Keywords
Machine larning, Multiplet, 4f-5d transition

Topic
DV-Xa Method

Link: https://ifory.id/abstract/MFRHWzhwTrBG

Corresponding Author
Tsubasa Hori

Institutions
Kwansei Gakuin University

Abstract
Transition-metal ions with d3 electronic configuration such as Cr3+ and Mn4+ are utilized as emission centers in various luminescent materials such as ruby (Cr3+-doped -Al2O3) or alexandrite (Cr3+-doped chrysoberyl). Since it is difficult to investigate the multiplet energy levels of Cr3+ in a wide variety of oxide crystals experimentally, the theoretical prediction of the energy of the emission level (2Eg) is indispensable for the efficient development of novel Cr3+-doped luminescent materials. In this study, we predicted the multiplet energy of the emission level (2Eg) of Cr3+ in oxides by first-principles calculations based on the discrete variational multi-electron (DVME) method using relatively small clusters consisting of seven atoms. However, the correlation coefficient between the calculated 2Eg energy and the experimental ones was relatively low (0.52). In order to improve the accuracy of the prediction, we also performed a machine learning modeling. By using the calculated 2Eg energy and the other electronic and structural parameters as the attributes, we created the predictive model of the 2Eg energy of Cr3+ in oxides. The predicted 2Eg energies are in good agreement with the experimental ones, showing a high correlation coefficient of 0.92.

Keywords
Cr, DV-Xa

Topic
DV-Xa Method

Link: https://ifory.id/abstract/7zGfkQcdYBpg

Corresponding Author
Kazuyoshi Ogasawara

Institutions
Department of Chemistry, Kwansei Gakuin University, 2-1 Gakuen, Sanda 669-1337, JAPAN

Abstract
The discrete variational multi-electron (DVME) program is a first-principles many-electron calculation program especially designed to calculate multiplet states of transition-metal ions and rare-earth ions in crystals. It is a configuration interaction calculation program based on the discrete-variational Xa cluster method. It has been applied to analyze various optical materials such as ruby, alexandrite, Mn4+-doped fluorides and RE-doped YLF. The variety of multiplet spectra such as d-d, f-f, f-d spectra, and X-ray absorption near-edge structures have been reproduced without any empirical parameters and the origins of the peaks in the spectra have been clarified based on the configuration analysis of the many-electron wave functions. The DVME method have been also utilized to create various energy-structure maps for Mn4+ and Ce3+ in oxides which can be used for theoretical design of novel red phosphor materials for white LEDs. Since systematic first-principles calculations are quite time consuming, we have also begun to create simple predictive models based on machine learning by using the results of the first-principles calculations as the training data. This could accelerate the creation of detailed energy-structure maps. In this presentation, I will show some of the recent applications and future perspective of the DVME method

Keywords
First-principles calculation, multiplet, phosphor, machine learning

Topic
DV-Xa Method

Link: https://ifory.id/abstract/uBbeGEmnMkWj

Corresponding Author
Norito Taniguchi

Institutions
(1)Department of Advanced Materials Science, Faculty of Engineering. Kagawa University
(2)Department of Chemistry, Faculty of Science, Okayama University of Science

Abstract
Rare sugar is a monosaccharide that there are trace amounts in nature, natural sugars present in large amounts in nature is referred to as a natural monosaccharide. Recently, the isomerase called D-tagatose-3-epimerase (DTE) was discovered, and it has a possibility to synthesize quantity of the rare sugar from a natural sugar through the enzymatic reaction. And all of hexoses can be synthesized by four kinds of enzymatic reactions (oxidoreductase reaction, aldose isomerase reaction, aldose reductase reaction and DTE reaction). In this study, single-crystal X-ray structure analysis of a sugar alcohol and its derivative have been performed in order to determine the absolute coordinates of these sugar molecules. We give an electronic state calculation by means of the DV-Xα method using the obtained data of the absolute coordinates. We also consider that mechanism of the enzymatic reaction and intermolecular energy properly such as a hydrogen bond in order to synthesize the supramolecular rare sugars (SRSs) which can be controlled their structures and the hydrogen bonds.

Keywords
supramolecule rare sugar, hydrogen bond, D-tagatose-3-epimerase

Topic
DV-Xa Method

Link: https://ifory.id/abstract/8LMmpgJVcRDF

Corresponding Author
Bui Quoc Huy

Institutions
Department of Advanced Materials Science, Faculty of Engineering, Kagawa University Hayashi-cho, Takamatsu, Kagawa 761-0396, JAPAN.
Department of Chemistry, Faculty of Science, Okayama University of Science 1-1 Ridaicho, Kita-ku, Okayama 700-0005,JAPAN

Abstract
There are two types of mono-saccharide sugars in nature, which are natural monosaccharide and rare sugar. The sugar that exists in extreme few amount in nature is called as rare sugar e.g. D-psicose, D-allose. The reasons we choose the rare sugar as a research target are because the rare sugar has almost no calories and is very useful for diabetic and dieter patients. Specifically, D-psicose is a no-calorie rare sugar with the sweetness of about 70 % of a sucrose. It has been confirmed that taking the D-psicose with meals suppresses the rise of sugar into the blood. Further, it is very effective in improving and preventing the diabetes. In order to investigate a research on the rare sugars, the first step must be to obtain the correct molecular structure. However, few crystal structures of rare sugars have been reported up to now. Therefore, the purpose of this research is to analyze the single-crystal X-ray structure of unknown rare sugar -L-glucose-. In addition , the DV-Xαmolecular orbital method is used to compare the differences in a hydrogen bonding between D-glucose and L-glucose, and to make a novel supramolecular rare sugar.

Keywords
Rare Sugar, D-psicose, L-glucose, Supramolecule, Hydrogen bonding.

Topic
DV-Xa Method

Link: https://ifory.id/abstract/2tQaRPNTc4Jb

Corresponding Author
R. Hafid Hardyanto

Institutions
(1)hafid[at]upy.ac.id, Informatics Department, Universitas PGRI Yogyakarta
(2)nusa[at]upy.ac.id, Informatics Department, Universitas PGRI Yogyakarta

Abstract
Smart Aquaponic is a system of planting plants and maintaining fish in one container with integrated Internet of Things technology. Aquaponic is the process by which plants utilize nutrients derived from fish feces which, if left in the pond, will become toxic to the fish. Plants function as a filter of vegetation which will break down these toxic substances into substances that are not harmful to fish. Plants also supply oxygen to the water used to maintain fish. With this cycle there will be a mutually beneficial cycle between plants and fish. This system is very profitable, because the land used will not be too large. The purpose of this study was to develop a smart aquaponic system using Internet of Things technology. In this system aquaponics are equipped with sensors that function as monitors and actuators. Actuators can be controlled by users using smart phones. Sensor monitoring can be observed by users using smart phones. The method used in this study uses the Microsoft Solution Framework (MSF) with the waterfall system development method and Object Oriented Development (OOD) method. Stages in this study includes problem identification, preliminary planning and design, piloting and implementation. Conclusion: This smart aquaponics design is ready to be implemented in small scale trials.

Keywords
Aquaponic, Internet of Things, Smart Aquaponic System

Topic
Information Technology

Link: https://ifory.id/abstract/98NgUapHWtFz

Corresponding Author
Jun Onoe

Institutions
Nagoya University, Tokyo Institute of Technology

Abstract
High-level radioactive nuclear liquid wastes (HLLW: radioactive metal ions in 2 M nitric acid solution) are generated in the reprocessing of spent nuclear fuels or in the decommissioning of nuclear reactors. In the process of producing the vitrified objects containing the wastes by using a glass melter, platinum-group metals (PGMs) [especially, ruthenium (Ru), rhodium (Rh), and palladium (Pd)] and molybdenum (Mo) cause serious problems: PGMs tend to be accumulated on the sidewall surface of the melter, whereas Mo compounds, so called yellow phase, are formed in the vitrified object. These issues result in (i) degradation of vitrified objects due to heterogenization and (ii) an increase in both disposal space and processing costs in conjunction with additional vitrified rods obtained by flushing the glass melter. To solve these issues, we have developed a process for efficient removal of PGMs and Mo from HLLW prior to introducing into the glass melter, using metal hexacyanoferrates (HCF) as a sorbent [1-3]. It is important to reveal the sorption mechanisms of PGMs and Mo for design of high performance HCF sorbents. In this talk, we will present the results on the sorption characteristics of Prussian blue (PB) nanoparticles, one of the HCFs, to the above metal ions in nitric acid solution, obtained using various spectroscopies and first-principles calculations. [1] S. Watanabe et al., J. Appl. Phys. 119, 235102 (2016). [2] S. Watanabe et al., AIP Adv. 8, 045221 (2018). [3] S. Watanabe et al., Chem. Phys. Lett. 723, 76–81 (2019).

Keywords
ferrocyanide nanoparticles, sorption characteristics, nuclear wastes, vitrification processes

Topic
DV-Xa Method

Link: https://ifory.id/abstract/HfgqyZTGFNEM

Corresponding Author
Masataka Mizuno

Institutions
Division of Materials and Manufacturing Science, Graduate School of Engineering, Osaka University, Osaka University
2-1 Yamadaoka, Suita, Osaka 565-0871, Japan

Abstract
[Introduction & aim of the study] Recent experimental and theoretical studies suggest that the carbon-vacancy complexes are formed in Fe-C alloys. In this work, we have performed first-principles calculations to evaluate the stability carbon-vacancy complexes in α-Fe. For comparison, nitrogen-vacancy complexes have been investigated. [Method] We employed VASP code to obtain formation energies and stable structures of interstitial solutes Xn (X = C and N, n = 1 to 6) and vacancy (V) complexes. The chemical bonding was analyzed using DV-Xα molecular orbital calculations. [Results & conclusion] The formation energies of carbon-vacancy complexes have been calculated with reference to the total energy of an isolated interstitial atom and an isolated mono vacancy. In the case of carbon-vacancy complexes, the C2-V complex is most stable due to the energy gain by forming the C-C bonding. On the one hand, the N2-V complex is less stable than the N1-V complex. This is due to the repulsive interaction between N atoms. The overlap population analysis reveals that the C 2s – C 2s anti-binding interaction is reduced by the C 2s – C 2p bonding interaction. The interaction between the N 2s and N 2p orbitals is not strong enough to cancel the N 2s – N 2s anti-bonding interaction.

Keywords
Steel; defect; solute; interstitial; first-principles

Topic
DV-Xa Method

Link: https://ifory.id/abstract/eqfj6QtuFXLg

Corresponding Author
Prompong Pienpinijtham

Institutions
a) Department of Chemistry, School of Science and Technology, Kwansei Gakuin University, Sanda, Hyogo 669-1337, Japan.
b) Sensor Research Unit (SRU), Department of Chemistry, Faculty of Science, Chulalongkorn University, Pathumwan, Bangkok 10330, Thailand.
c) Research Network NANOTEC-CU on Advanced Structural and Functional Nanomaterials, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand.

Abstract
This work has investigated structural changes of graphene oxide (GO) in silver/graphene oxide (AGO) nanocomposites using tip-enhanced Raman scattering (TERS), which is a combination technique of surface-enhanced Raman scattering (SERS) and scanning probe microscopy (SPM). Based on SERS, a Raman spectrum of trace molecules adsorbed on rough metal surfaces/nanoparticles can be collected. On the other hand, nano-scaled topology of samples can be bestowed by SPM. As a result, TERS provides benefits of those two techniques, enabling one to determine molecular information of diminutive samples at specific nano-scaled areas. Because of this markedly high spatial resolution of the TERS technique, the structural changes of GO in AGO can be achieved by constructing line-profile TERS spectra straight from the center of silver nanoparticles (AgNPs) on GO layers. The results show evidences that AgNPs cause shortening of C–C bonds beneath AgNPs, flattening of GO layers, and critical bending on GO layers. Additionally, a connection of carbon atoms via C–C network subsequently expands structural changes with the distance of 200–250 nm from the center of AgNPs, even though this distance is larger than the size of AgNPs. The proposed model of GO structural changes opens new understanding about changes in properties from GO to AGO nanocomposites, which will contribute to a development of advanced nanostructures/nanocomposites in the near future.

Keywords
Tip-enhanced Raman scattering (TERS), Graphene oxide (GO), Silver nanoparticles (AgNPs), Silver/graphene oxide (AGO) nanocomposites, Structural changes.

Topic
DV-Xa Method

Link: https://ifory.id/abstract/bBUkwMf3WEA4

Corresponding Author
Katsumi Nakagawa

Institutions
MO BASICS Research

Abstract
Introduction) DV-Xa method uses numerical basis functions adaptable for the circumstance in a molecule. But they are calculated based on spherically symmetric potential for each atom. Newly proposed method inherits DV-Xa-s merit but isn-t restricted by the premise of atomic spherical symmetry. Aim of the study) This method is being developed as a powerful tool to calculate MOs under complicated outer potential, especially vector potential. Method) Basis functions are calculated by operations of matrices representing physical quantities and vectors representing wave functions. Analytical assists, like spherical harmonic functions, are not necessary at all. Hartree-Fock-Slater equations for molecules can be expressed numerically even for arbitrary outer potential and solved easily as eigenvalue problems of matrix. But basis functions for an atom are defined only on sample points proper to that atom. On the other hand, basis functions need to be defined on all sample points to calculate Fock matrices for LCAO-MO calculation. The author will explain some techniques to pass over this gap at this presentation. Results) LCAO-MO calculations were tested within real wave functions. Total energy vs interatomic-distance curves for N2, F2 and CO were calculated and showed minima near experimental equilibrium distances. Dipole moments of CO, O3 and NH3 were calculated and matched semi-quantitatively experimental moments. Calculations of basis functions were heavy but showed O(n) dependence. Conclusion) It was demonstrated that basis functions calculated by matrix operation can be used well for LACO-MO calculation. When wave functions are extended to complex, this method will serve as a useful tool to treat MOs under complicated magnetic fields.

Keywords
DV-Xa method, numerical basis functions, vector potential, dipole moment

Topic
DV-Xa Method

Link: https://ifory.id/abstract/DuBEr8k6VPbQ

Corresponding Author
Dian Marlina

Institutions
a) Graduate School of Human Development and Environment, Kobe University
3-11, Tsurukabuto Nada-ku, Kobe 657-8501, Japan
b) Fakultas farmasi, Universitas Setia Budi
Jalan Letjend Sutoyo Mojosongo, Solo 57127, Indoneisa
*157d841d[at]stu.kobe-u.ac.jp

Abstract
Synthetic polymers, including plastic products, are known as one of the most important materials in modern life. They have been widely used in various fields such as energy, information technology, medical, living, and environment. However, most of them cannot be decomposed in the environment causing environmental problems and harmful for living organisms. More than that, the excessive use of synthetic polymer will result in the depletion of irreplaceable natural resources since most of them are made from petrochemical materials. Therefore, development of new biopolymers is expected as a material to replace fuel-based polymers. Among them, chitosan is abundant in nature. Development of polymers with chitosan contributed to solve the environmental and resource depletion problems. It is getting more attention as a new material that mitigate energy waste. Chitosan is a polysaccharide produced by deacetylation of chitin and is extensively used in drug delivery applications. Chitosan is difficult to use industrially because it has high glass transition temperature (Tg) and high crystallinity, and exhibits high elastic modulus and low strain fracture. Therefore, it is necessary to improve their physical properties by blending or copolymerizing with other polymers. Intermolecular hydrogen bonding between chitosan and other polymer molecules is expected to play an important role in stabilizing the higher-order structure. The information related to this interaction can be observed in the low-frequency region (3.3-330 cm-1) using terahertz (THz) and low-frequency Raman spectroscopy. Since low-frequency vibrational spectra are derived from intermolecular and intramolecular interactions, THz and low-frequency Raman spectroscopies can be powerful tools to reveal the formation of higher order structures of not only homopolymer but also polymer blends. In this study, by analysing this low-frequency vibrational spectra, we attempted to elucidate the change in higher-order structure and intermolecular hydrogen bonding formed by polymer blends of chitosan and other polymers.

Keywords
Chitosan, higher-order structure, hydrogen bonding, low-frequency vibrational spectroscopy

Topic
Polymer

Link: https://ifory.id/abstract/qNB9T8DX7UVm

Corresponding Author
Tomohiko Ishii

Institutions
Faculty of Engineering and Design,
Kagawa University

Abstract
We introduce rare sugars including their derivatives and supramolecular rare sugars, that have been actively researched at Kagawa University. Although rare sugars are special sugars which hardly exist in nature, we has succeeded in mass synthesis of rare sugars by utilizing biological enzyme isomerization reaction. In addition, rare sugars have various functions such as blood sugar level suppressing function, cancer cell growth suppressing function, and antibacterial action. In addition, since rare sugars have a large number of hydroxyl groups, they have a possibility for using as devices for expressing various functions by employing them as ligands of transition metal complexes. In recent years, it is successful that we have synthesized the suplamolecular rare sugars (SRSs) from the different types of rare sugars, that is not as simple mixtures but as single crystals having superlattice structure, that can be freely controlled optical rotation. It has been found that the crystal structures of these SRSs mostly follow the Wallach rule, but do not satisfy the Wallach rule especially in the case of D,L-psicose. Therefore, we have investigated the single crystal X-ray structural analyses of SRSs, obtaining the detailed crystal structure data, and analyzed the intermolecular interaction between their sugar molecules in the crystal by means of the DV-Xα molecular orbital calculation. According to our detailed analysis of the research, calculating the intermolecular interaction revealed that the stability of the intermolecular interaction in the crystal can not be explained only by following the simple Wallach rule. Specifically, for example in the case of D,L-psicose, the total energy in a crystal can be stabilized by aligning the polarization vectors of the molecules, and as a result, we have clarified that the SRSs crystal structure can be stabilized, even if it does not follow the simple Wallach rule.

Keywords
supramolecule, rare sugar, crystal structure

Topic
DV-Xa Method

Link: https://ifory.id/abstract/yYnwFg6G2uRH

Corresponding Author
Shota Takemura

Institutions
1- Department of Chemistry, Kwansei Gakuin University
2- Faculty of Engineering and Informatics, Universitas PGRI Semarang

Abstract
The position of the impurity level within the band gap is very important in optical materials. It can be estimated by calculating the charge transfer transition energy from the valence band to the impurity levels (Ligand to Metal Charge Transfer: LMCT). Recently, we successfully reproduced the LMCT energies and their experimental trend of transition metal (TM) ions in α-Al2O3 using the DVME method considering the configuration-dependent correction and the lattice relaxation based on the Shannons crystal radii. We also clarified that the LMCT energy is very sensitive to the bond length. In this work, in order to calculate the LMCT energies for various trivalent TM ions in α-Al2O3 using more accurate model clusters, we performed structural optimization using the CASTEP code and constructed the optimized TMO69- and TMAl13O630+ clusters (TM = Sc3+, Ti3+, V3+, Cr3+, Mn3+, Fe3+). As a result, the trend from Sc to V was reproduced better by calculations using the optimized clusters. The differences between the LMCT energies of the optimized clusters and those of the relaxed clusters based on the crystal radii originate from the multiplet splitting of the LMCT states.

Keywords
Charge transfer transition, Multiplet, Structural optimization

Topic
DV-Xa Method

Link: https://ifory.id/abstract/7EWU2qdL3pDm

Corresponding Author
Hesty Eka Mayasari

Institutions
Center for Research and Standardization of Surabaya
Jl. Jagir Wonokromo No.360 Surabaya, 60244, Indonesia
Telp.: +62 31 99843670, Fax +62 31 8410480

Abstract
Chloroprene rubber (CR) is synthetic rubber widely used for seal, joint, and also adhesive. For making rubber good, additives are needed and it can influence the properties of vulcanizate. Phenolic resin is used as additives in this study. This study aims to determine the curing characteristics and mechanical properties of chloroprene vulcanizate. The chloroprene vulcanizates were done by two-roll mill by adding phenolic resin. The phenolic resins were varies i.e: 0, 10, 20, and 30 phr. The curing characteristics of the CR vulcanizates were studied by rheometer at 140 ºC, 150 ºC, and 160 ºC. The phenolic resin improves the mooney viscosity, scorch time and optimum curing time. The compound without phenolic resin gives the highest mooney viscosity and optimum curing time. The 10 phr phenolic resin give the best mooney viscosity, optimum curing time, constant rate, activation energy and also tear strength. The suitable curing temperature for CR compound is at 150 ºC and the 10 phr phenolic resin is the proper additive for CR vulcanizate.

Keywords
Phenolic resin, Tackifier, Chloroprene, Adhesive

Topic
Polymer

Link: https://ifory.id/abstract/3UAjDLKHmgMC

Corresponding Author
Nasrul Rofiah Hidayati

Institutions
Chemical Engineering Study Program, Faculty of Engineering, Universitas PGRI MADIUN

Abstract
ABSTRACT At present the public demand for fuel oil (BBM) is increasing inversely proportional to its availability. One of the efforts to reduce peoples dependence on BBM is to utilize alternative vegetable-based energy such as bioethanol. Bioethanol is a fermented product that can be made from a substrate containing carbohydrates. Breadfruit (Artocarpus artilis) is one of the agricultural products that has a fairly high starch content of 89% and is not included as a staple food source in Indonesia. Utilization of breadfruit is still not optimal because breadfruit is only used as a snack or made into flour. This study aims to make bioethanol with breadfruit raw material (Artocarpus artilis). The method of this study consisted of two stages, the first step was hydrolysis of breadfruit flour with a hydrochloric acid (HCL) catalyst. The concentrations of HCL used in this study were 1%, 1.5%, and 2%. The second stage of fermentation using Saccharomyces cerevisiae with 72 hours fermentation time, 120 hours and 168 hours. From the results of the research it was found that the highest levels of bioethanol to the treatment of HCL 2% concentration and fermentation duration of 168 hours was 17.6%.

Keywords
bioethanol, breadfruit, HCL concentration

Topic
Biology

Link: https://ifory.id/abstract/U9q7ev24ZGDb

Corresponding Author
Meilany Nonsi Tentua

Institutions
(a) Teknik Informatika, Fakultas Teknik, Universitas PGRI Yogyakarta, Indonesia
(b) Department of Computer Science and Electronics, FMIPA UGM, Yogyakarta, Indonesia

Abstract
Abstract. The number of available job portals causes abundant information. Therefore, a system of recommendations is needed by job seekers to find jobs that fit their profile. Offering job vacancies on job portals are changing every time because there are always additional job search data and job opening data. Multi-agents system is a technology that can be used to handle information changes. This article proposed a recommendation system is expected to help job seekers to get jobs in accordance with the field of science they have. The system will monitor what work is offered by online job portals. From the results of observations, the job content offered will be used as a reference so that if new content is entered, the agent will automatically provide input to the job seeker. Based on the results of the implementation of the recommendation system using a multi-agent system can provide search results that are in accordance with what is inputted by the user based on the profile they have. These search results can recommend jobs that match the job seeker profile.

Keywords
multi-agents system, recommender system

Topic
Computer Engineering

Link: https://ifory.id/abstract/nEvzfkpXKQJZ

Corresponding Author
Fatimah Salem Alluqmani

Institutions
2-1 Gakuen, Sanda 669-1337, JAPAN
Department of Chemistry,
School of Science and Technology,
Kwansei Gakuin University
(a) Student(D1)
(b) Professor

Abstract
Mn4+-doped oxide phosphors have been drawing attention as promising candidates for the red phosphors of white LEDs. However, since the desired emission wavelength has not been realized yet, a theoretical guideline to control the emission energy of Mn4+ in oxides is strongly desired. In this work, in order to clarify the energy-structure relationship of Mn4+ in oxides with D4h symmetry, we performed systematic first-principles calculations of multipllet energies for MnO6 clusters with gradually changed local structures using the discrete variational multi-electron (DVME) method. The variation of multiplet energies depending on two different bond lengths were clearly visualized by creating colored contour maps. In addition, in order to provide an easy-to-use predictive model of the multiplet energies of Mn4+ in oxides, we also performed a machine learning modeling by using the results of the systematic first-principles calculations as the training data. As a result, a simple theoretical model to predict the results of the first-principles calculation of Mn4+ in oxides with D4h symmetry was created. This model would be useful for development of novel Mn4+-doped oxide red phosphors since it enables one to predict the multiplet energies without performing complicated first-principles calculations.

Keywords
phosphor, white LED, first-principles calculation.

Topic
DV-Xa Method

Link: https://ifory.id/abstract/VGT7WuJctMwb

Corresponding Author
Endah Rita Sulistya Dewi

Institutions
Departement of Mathematics, Sciences and Information Technology, PGRI Semarang University

Abstract
This Population growth that continues to increase demands continuous availability of food. Aquaculture is one of the sectors of food production which has the highest growth rate in the world. Facing this opportunity, aquaculture is faced with several challenges related to limited natural resources such as water and land, as well as waste water from aquaculture. Furthermore, the application of best aquaculture practices in aquaculture product certification requires environmentally friendly aquaculture practices. Oreochromis niloticus tilapia is a type of freshwater consumption fish and is now a popular pet fish in freshwater ponds in Indonesia. This study aims to analyze water quality in the maintenance of Tilapia through environmentally friendly Biofloc technology. This research method was designed in the form of Research and Development. The results showed that the water quality was proper for pond operation using minimal water exchange, the development of dense microbial populations through the management of microbial populations could control the concentration of ammonia in the water. Bacteria in ponds form biofloc, producing microbial proteins that make it possible to recycle unused feed protein, so as to minimize pollution.

Keywords
Biofloc, Oreochromis niloticus, Environment Friendly

Topic
Biology

Link: https://ifory.id/abstract/JazZmpbWYqT4

Corresponding Author
Endah Rita Sulistya Dewi

Institutions
Departement of Mathematics, Sciences and Information Technology, Universitas PGRI Semarang, Jl. Sidodadi-Timur No.24 Semarang, Central Java 50232, Indonesia

Abstract
This Population growth that continues to increase demands continuous availability of food. Aquaculture is one of the sectors of food production which has the highest growth rate in the world. Facing this opportunity, aquaculture is faced with several challenges related to limited natural resources such as water and land, as well as waste water from aquaculture. Furthermore, the application of best aquaculture practices in aquaculture product certification requires environmentally friendly aquaculture practices. Oreochromis niloticus tilapia is a type of freshwater consumption fish and is now a popular pet fish in freshwater ponds in Indonesia. This study aims to analyze water quality in the maintenance of Tilapia through environmentally friendly Biofloc technology. This research method was designed in the form of Research and Development. The results showed that the water quality was proper for pond operation using minimal water exchange, the development of dense microbial populations through the management of microbial populations could control the concentration of ammonia in the water. Bacteria in ponds form biofloc, producing microbial proteins that make it possible to recycle unused feed protein, so as to minimize pollution.

Keywords
Biofloc, Oreochromis niloticus, Environment Friendly

Topic
Biology

Link: https://ifory.id/abstract/hnQRfPKA4GbC