Updated on 2024/04/24

写真a

 
SAKTI, Aditya Wibawa
 
Affiliation
Faculty of Science and Engineering, Global Center for Science and Engineering
Job title
Associate Professor(non-tenure-track)
Degree
Doctor of Science ( 2018.03 Waseda University )

Research Experience

  • 2022.09
    -
    Now

    Waseda University   School of Advanced Science and Engineering   Associate Professor

  • 2020.04
    -
    2022.08

    Universitas Pertamina   Chemistry

  • 2018.04
    -
    2020.03

    Kyoto University   Element Strategy Initiative for Catalysts and Batteries

Education Background

  • 2015.04
    -
    2018.03

    Waseda University   Graduate School of Advanced Science and Engineering   Doctoral  

  • 2011.08
    -
    2012.07

    Institut Teknologi Bandung   Chemistry   Master  

  • 2007.08
    -
    2011.07

    Institut Teknologi Bandung   Chemistry   Undergraduate  

Professional Memberships

  • 2020.07
    -
    Now

    Computational Community of Indonesia

Research Areas

  • Fundamental physical chemistry   Computational Chemistry, Density-Functional Theory, Density-Functional Tight-Binding, Molecular Dynamics / Biophysics, chemical physics and soft matter physics   Physical Chemistry

Research Interests

  • Molecular simulation

  • lithium ion battery

  • sodium ion battery

  • Carbon Capture and Storage

  • Drug Discovery

  • Material Science

  • Density-Functional Theory

  • Homogeneous Catalyst

  • Molecular Dynamics

  • Computational Chemistry

▼display all

Awards

  • Scholar Award

    2017.07   Society of Computer Chemistry of Japan (SCCJ)  

  • Gold Medal

    2010.07   Ministry of Education, Indonesia   National Chemistry Olympiad (University Level)

  • Second Place

    2009.10   Ministry of Education, Indonesia   National Chemistry Olympiad (University Level)

  • Bronze Medal

    2009.09   Ministry of Education, Iran   International Scientific Olympiad on Chemistry

  • Gold Medal

    2006.09   Ministry of Education, Indonesia   National Chemistry Olympiad

 

Papers

  • Effects of fused thiophene Π-bridge on the electronic and optical properties of modified theaflavin natural dye

    Syafri, Faozan Ahmad, Aditya Wibawa Sakti, Permono A. Putro, Alvius Tinambunan, Husin Alatas

    Molecular Simulation    2024.03

    DOI

  • Fabrication of solid polymer electrolyte based on carboxymethyl cellulose complexed with lithium acetate salt as Lithium‐ion battery separator

    Dhea Afrisa Darmawan, Evi Yulianti, Qolby Sabrina, Kensuke Ishida, Aditya Wibawa Sakti, Hiromi Nakai, Edi Pramono, Sun Theo Constan Lotebulo Ndruru

    Polymer Composites    2024.02  [Refereed]

    DOI

  • Ring-opening polymerization of ε-caprolactone by Zr(IV) tris(β-diketonates): Electronic character of complexes in initiation and propagation steps

    Muhammad Yusuf, Nova Pratiwi Indriyani, Arifin, Aditya Wibawa Sakti, Hiromi Nakai, I. Made Arcana, Muhamad Abdulkadir Martoprawiro, Yessi Permana

    Inorganica Chimica Acta   561  2024.02  [Refereed]

    　View Summary

    A series of zirconium β-diketonates, i.e., tris(acetylacetonato)zirconium(IV) chloride (1), tris(benzoylacetonato)zirconium(IV) chloride (2), tris(dibenzoylmethanato)zirconium(IV) chloride (3), and tris(benzoyltrifluoroacetonato)zirconium(IV) chloride (4) work as efficient catalysts in the ring-opening polymerization (ROP) of ε-caprolactone (ε-CL) to generate poly(ε-CL) with repeating unit up to 68. The activity of the complexes was in the order of 2 > 4 > 1 > 3, with more Lewis acidic complexes 2 and 4 gave higher catalytic activity. DFT calculations showed that a trifluoromethyl moiety in the ligand decreases the oxygen nucleophilicity at intermediate complexes, and thus inhibiting the propagation process. Three possible states of the complex before ε-CL coordination in the ROP were proposed as follows: (i) dissociation of one ligand; (ii) dissociation of one coordinated-oxygen of the ligand from zirconium and (iii) direct insertion of sp2-oxygen of ε-CL into Zr (no change of the complex geometry). The thermodynamic analysis via the Gibbs energy calculations at DFT level revealed that a direct insertion of sp2-oxygen of ε-CL into zirconium is the most plausible pathway for the ROP.

    DOI

  • Density-Functional Tight-Binding Molecular Dynamics Study on Fixation Reaction of CO2 to Styrene Oxide Catalyzed by Mg-MOF-74 Metal-Organic Framework

    Chien-Pin Chou, Aditya Wibawa Sakti, Yuta Tsuchiya, Yasushi Sekine, Hiromi Nakai

    Chemistry Letters    2024.01  [Refereed]

    　View Summary

    Abstract

    Carbon capture and utilization is a strategy to reduce CO2 emission by utilizing it to synthesize fine chemicals. Mg-MOF-74 exhibits exceptional CO2 adsorption capacity and functions as a catalyst in styrene carbonate (SC) synthesis from CO2 and styrene oxide (SO). We examined the structural properties and energetics of SC synthesis in Mg-MOF-74 at the third-order density-functional tight-binding level. A novel reaction mechanism via the formation of a seven-membered ring intermediate was found to exhibit a lower Gibbs activation energy than the previously proposed mechanism.

    DOI

  • Quantum mechanical assessment on the optical properties of capsanthin conformers

    Permono Adi Putro, Aditya Wibawa Sakti, Faozan Ahmad, Hiromi Nakai, Husin Alatas

    Journal of Computational Chemistry   44 ( 30 ) 2319 - 2331  2023.11  [Refereed]  [International journal]

    　View Summary

    As optical properties, the ultraviolet-visible (UV-Vis) absorption spectra of capsanthin-based red natural dye are a decisive parameter for their usage in various applications. Thus, accurately predicting the maximum UV-Vis wavelength ( λ max ) values is critical in designing dye-conjugated material. Extensive metadynamics simulations were carried out to generate capsanthin conformers at various levels of the extended tight-binding method. Benchmarking the time-dependent density-functional theory (TD-DFT) methods help understand the results of a particular functional and allows a comparison between results obtained with different functional. The long-range correction (LC) scheme in LC-TD-DFT-D4/ωB97X/def2-SVP has been found to reproduce the experimental λ max , and exhibited the effect of conformational changes to the calculated wavelengths. On the other hand, an inexpensive yet efficient LC-TD-DFTB method reproduced the experimental λ max insensitive to conformational changes.

    DOI PubMed

  • Effects of Nickel/Manganese Variation on Na2Mn3–zNizO7 for Sodium-Ion Battery Cathodes

    Alvius Tinambunan, Faozan Ahmad, Aditya Wibawa Sakti, Permono Adi Putro, Syafri, Husin Alatas

    The Journal of Physical Chemistry C    2022.12  [Refereed]

    DOI

  • Nitrile modulated-Ni(0) phosphines in trans-selective phenylpropenoids isomerization: An allylic route by a regular η1-N(end-on) or an alkyl route via a flipped-nitrile?

    Leo Saputra, Arifin, Nunik Gustini, Novitasari Sinambela, Nova Pratiwi Indriyani, Aditya Wibawa Sakti, Ubed Sonai Fahruddin Arrozi, Muhamad A. Martoprawiro, Aep Patah, Yessi Permana

    Molecular Catalysis    2022.12  [Refereed]

    DOI

  • Zr-MOFs–catalyzed transfer hydrogenation of furfural to furfuryl alcohol: Unveiled performance of DUT-52

    Karina Dania Agusta, Martina Fridayanti Miharja, Aditya Wibawa Sakti, Ubed Sonai Fahruddin Arrozi, Laela Mukaromah, Aep Patah, Takayoshi Hara, Yessi Permana

    Molecular Catalysis   524   112265  2022.05  [Refereed]

    DOI

  • Effects of Salt Concentration on the Water and Ion Self-Diffusion Coefficients of a Model Aqueous Sodium-Ion Battery Electrolyte.

    Aditya Wibawa Sakti, Setyanto Tri Wahyudi, Faozan Ahmad, Noviyan Darmawan, Hendradi Hardhienata, Husin Alatas

    The journal of physical chemistry. B   126 ( 11 ) 2256 - 2264  2022.03  [Refereed]  [International journal]

    Authorship：Lead author

    　View Summary

    The aqueous sodium-ion battery is a promising alternative to the well-known lithium-ion battery owing to the large abundance of sodium ion resources. Although it is safer than the lithium-ion battery, the voltage window of the sodium-ion battery is narrower than that of the lithium-ion battery, thus limiting its practical implementation. Therefore, a highly concentrated electrolyte is required to address this issue. In the present work, the effect of the salt concentration on the transport properties of water molecules is investigated via theoretical analyses at the quantum mechanical level. A molecular dynamics simulation at the quantum mechanical level revealed that as the salt concentration increases, the ion-water interactions became stronger, leading to a lower diffusivity and a lower electronic band gap. These imply that the superconcentrated aqueous-based electrolytes have high potentials for the sodium-ion battery applications.

    DOI PubMed

  • Cloning, heterologous expression, and characterization of a novel thioesterase from natural sample

    Suharti, Gita Mahardika, Raissa, Laksmi Dewi, Heni Yohandini, Made Puspasari Widhiastuty, Raden Aditya Wibawa Sakti, Setyanto Tri Wahyudi, Akhmaloka

    Heliyon   7 ( 3 )  2021.03  [Refereed]

    DOI

  • Is Oxygen Diffusion Faster in Bulk CeO2 or on (111)-CeO2 Surface? A Theoretical Study

    Aditya Wibawa Sakti

    Chemistry Letters    2021.01  [Refereed]  [Domestic journal]

    Authorship：Lead author

  • Density-Functional Tight-Binding Study of Carbonaceous Species Diffusion on the (100)-γ-Al2O3 Surface

    Aditya Wibawa Sakti

    ACS Omega    2020.03  [Refereed]

    Authorship：Lead author

    DOI

  • Confined water-mediated high proton conduction in hydrophobic channel of a synthetic nanotube

    Ken-ichi Otake, Kazuya Otsubo, Tokutaro Komatsu, Shun Dekura, Jared M. Taylor, Ryuichi Ikeda, Kunihisa Sugimoto, Akihiko Fujiwara, Chien-Pin Chou, Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai, Hiroshi Kitagawa

    Nature Communications   11 ( 1 ) 843 - 843  2020.02  [Refereed]  [International journal]

    　View Summary

    Water confined within one-dimensional (1D) hydrophobic nanochannels has attracted significant interest due to its unusual structure and dynamic properties. As a representative system, water-filled carbon nanotubes (CNTs) are generally studied, but direct observation of the crystal structure and proton transport is difficult for CNTs due to their poor crystallinity and high electron conduction. Here, we report the direct observation of a unique water-cluster structure and high proton conduction realized in a metal-organic nanotube, [Pt(dach)(bpy)Br]4(SO4)4·32H2O (dach: (1R, 2R)-(-)-1,2-diaminocyclohexane; bpy: 4,4'-bipyridine). In the crystalline state, a hydrogen-bonded ice nanotube composed of water tetramers and octamers is found within the hydrophobic nanochannel. Single-crystal impedance measurements along the channel direction reveal a high proton conduction of 10-2 Scm-1. Moreover, fast proton diffusion and continuous liquid-to-solid transition are confirmed using solid-state 1H-NMR measurements. Our study provides valuable insight into the structural and dynamical properties of confined water within 1D hydrophobic nanochannels.

    DOI PubMed

  • Cover Image, Volume 10, Issue 1

    Aditya W. Sakti, Yoshifumi Nishimura, Hiromi Nakai

    WIREs Computational Molecular Science   10 ( 1 )  2020.01

    DOI

  • Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments

    Aditya W. Sakti, Yoshifumi Nishimura, Hiromi Nakai

    WIREs Computational Molecular Science   10 ( 1 )  2020.01  [Refereed]

    Authorship：Lead author

    DOI

  • Surface Reaction Simulation based on Divide-and-Conquer Type Density Functional Tight-Binding Molecular Dynamics (DC-DFTB-MD) Method : Case for Proton Diffusion on Pt(111) Surface

    Aditya Wibawa Sakti

    Vacuum and Surface Science    2019.08  [Refereed]

    DOI

  • Development of Divide‐and‐Conquer Density‐Functional Tight‐Binding Method for Theoretical Research on Li‐Ion Battery

    Chien-Pin Chou, Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai

    The Chemical Record   19 ( 4 ) 746 - 757  2019.04  [Refereed]  [International journal]

    　View Summary

    The density-functional tight-binding (DFTB) method is one of the useful quantum chemical methods, which provides a good balance between accuracy and computational efficiency. In this account, we reviewed the basis of the DFTB method, the linear-scaling divide-and-conquer (DC) technique, as well as the parameterization process. We also provide some refinement, modifications, and extension of the existing parameters that can be applicable for lithium-ion battery systems. The diffusion constants of common electrolyte molecules and LiTFSA salt in solution have been estimated using DC-DFTB molecular dynamics simulation with our new parameters. The resulting diffusion constants have good agreement to the experimental diffusion constants.

    DOI PubMed

  • Density-Functional Tight-Binding Molecular Dynamics Simulations of Excess Proton Diffusion in Ice Ih, Ice Ic, Ice III, and Melted Ice VI Phases

    Aditya Wibawa Sakti, Yoshifumi Nishimura, Chien-Pin Chou, Hiromi Nakai

    The Journal of Physical Chemistry A   122 ( 1 ) 33 - 40  2017.12  [Refereed]

    Authorship：Lead author

    DOI PubMed

  • Rigorous pKa Estimation of Amine Species Using Density-Functional Tight-Binding-Based Metadynamics Simulations

    Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai

    Journal of Chemical Theory and Computation   14 ( 1 ) 351 - 356  2017.12  [Refereed]

    Authorship：Lead author

    DOI PubMed

  • Divide-and-Conquer Density-Functional Tight-Binding Molecular Dynamics Study on the Formation of Carbamate Ions during CO2 Chemical Absorption in Aqueous Amine Solution

    Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiroshi Sato, Hiromi Nakai

    Bulletin of the Chemical Society of Japan   90 ( 11 ) 1230 - 1235  2017.08  [Refereed]

    Authorship：Lead author

    　View Summary

    Abstract

    Divide-and-conquer-type density-functional tight-binding molecular dynamics simulations of the CO2 absorption process in monoethanolamine (MEA) solution have been performed for systems containing thousands of atoms. The formation of carbamate anions has been widely investigated for neutral systems via ab initio molecular dynamics simulations, yet the present study is aimed at identifying the role of hydroxide ions in acid-base equilibrium. The structural and electronic analyses reveal that the hydroxide ion approaches, via Grotthuss-type shuttling, the zwitterionic intermediates and abstracts a proton from the nitrogen atom of MEA. We also estimated the fraction of reacted CO2 and carbamate formed at different initial CO2 concentrations that confirm a high absorbed CO2 concentration decreases the fraction of MEA(C) formed due to the abundance of MEA(Z) in the solution.

    DOI

  • Divide-and-Conquer-Type Density-Functional Tight-Binding Simulations of Hydroxide Ion Diffusion in Bulk Water

    Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai

    The Journal of Physical Chemistry B   121 ( 6 ) 1362 - 1371  2017.02  [Refereed]

    Authorship：Lead author

    DOI PubMed

  • Divide-and-Conquer-Type Density-Functional Tight-Binding Molecular Dynamics Simulations of Proton Diffusion in a Bulk Water System

    Hiromi Nakai, Aditya Wibawa Sakti, Yoshifumi Nishimura

    The Journal of Physical Chemistry B   120 ( 1 ) 217 - 221  2016.01  [Refereed]

    DOI PubMed

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Presentations

  • Computational Molecular and Material Design Environment

    Aditya Wibawa Sakti

    International Conferences on Chemistry and Material Sciences 

    Presentation date： 2023.10

    Event date：
    2023.10
    　
    　

  • Quantum Molecular Simulations for Lithium-Ion Transport in Solid Polymer Electrolyte of Layered Cellulose and Its Derivatives

    Ishida Kensuke, Hiromi Nakai, Aditya Wibawa Sakti

    International Conference on Chemistry and Material Sciences 

    Presentation date： 2023.10

    Event date：
    2023.10
    　
    　

  • Density-Functional Tight-Binding Molecular Dynamics on Deciphering Lithium Dendrite Formation in Li-S Battery

    Aditya Wibawa Sakti, Kensuke Ishida, Hiromi Nakai

    The 5th Conference of Theory and Applications of Computational Chemistry (TACC) 

    Event date：
    2023.09
    　
    　

  • Introduction to the Density-Functional Tight-Binding: Theories and Applications

    Aditya Wibawa Sakti  [Invited]

    Invited Guest Lecture at Padjadjaran University, West Java, Indonesia 

    Presentation date： 2023.08

  • Computational Approach to Catalytic Reactions

    Aditya Wibawa Sakti  [Invited]

    International Guest Lecture on Homogeneous Catalyst Design, Indonesian University of Education, Bandung, Indonesia 

    Presentation date： 2023.04

  • Salt Concentration Effects on Water and Ion Diffusivities in Aqueous Sodium Ion Battery Electrolyte

    Aditya Wibawa Sakti, Setyanto Twi Wahyudi, Faozan Ahmad, Noviyan Darmawan, Hendradi Hardhienata, Husin Alatas

    The 8th International Conference on Mathematics and Natural Sciences, Institut Teknologi Bandung, Bandung (Indonesia) 

    Presentation date： 2023.02

    Event date：
    2023.02
    　
    　

  • Molecular Design of Pour Point Depressants via Extensive Metadynamics and Molecular Dynamics Simulations

    Aditya Wibawa Sakti  [Invited]

    International Conference on Physical Chemistry, Brawijaya University, Malang, Indonesia 

    Presentation date： 2022.10

    Event date：
    2022.10
    　
    　

  • Computational Molecular and Material Design Workshop #2

    Aditya Wibawa Sakti  [Invited]

    MKI Online Workshop Series 

    Presentation date： 2021.03

  • DFTB-MTD Study of the Oxy-Carbon Species Diffusion on (100)-γ-Alumina Surface as a Material Support for Three-Way Catalyst

    Aditya Wibawa Sakti  [Invited]

    General Lecture Series, Universitas Lampung, Lampung, Indonesia 

    Presentation date： 2020.10

  • Computational Molecular and Material Design Workshop

    Aditya Wibawa Sakti  [Invited]

    MKI Online Workshop Series 

    Presentation date： 2020.07

    Event date：
    2020.07
    -
    2020.10

  • Density-Functional Tight-Binding Study on Oxygen Vacancy Diffusion in Ceria Systems

    Aditya Wibawa Sakti, Chien-Pin Chou, Yoshifumi Nishimura, Hiromi Nakai

    Material Research Meeting, Yokohama, Japan 

    Presentation date： 2019.12

    Event date：
    2019.12
    　
    　

  • Density-Functional Tight-Binding Metadynamics Study of Oxy-Carbon Diffusion on Alumina Surface

    Aditya Wibawa Sakti, Chien-Pin Chou, Hiromi Nakai

    CECAM-Workshop 2019, Bremen, Germany 

    Presentation date： 2019.10

    Event date：
    2019.10
    　
    　

  • Density-Functional Tight-Binding Metadynamics Study of Oxy-Carbon Diffusion on (100)-γ-Al2O3 Surface

    Aditya Wibawa Sakti, Chien-Pin Chou, Hiromi Nakai

    Asia-Pacific Association of Theoretical and Computational Chemists 2019, Sydney, Australia 

    Presentation date： 2019.09

    Event date：
    2019.09
    -
    2019.10

  • Recent Development of Automatized Density-Functional Tight-Binding Parameterization for Metal-Containing Systems

    Chien-Pin Chou, Aditya Wibawa Sakti, Hiromi Nakai

    Asia-Pacific Association of Theoretical and Computational Chemists 2019, Sydney, Australia 

    Presentation date： 2019.09

    Event date：
    2019.09
    -
    2019.10

  • Fast Excess Proton Diffusion in Ice Phases: A Molecular Dynamics Study at Approximate Density-Functional Level

    Aditya Wibawa Sakti, Yoshifumi Nishimura, Chien-Pin Chou, Hiromi Nakai

    Car-Parrinello Molecular Dynamics in 2017 (CPMD2017), Tsukuba (Japan) 

    Presentation date： 2017.10

    Event date：
    2017.10
    　
    　

  • Density-Functional Tight-Binding Molecular Dynamics Simulations of Proton Diffusion in the Bulk Ices and Liquid Water

    Aditya Wibawa Sakti, Yoshifumi Nishimura, Chien-Pin Chou, Hiromi Nakai

    11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2017), Munich (Germany) 

    Presentation date： 2017.08

    Event date：
    2017.08
    -
    2017.09

  • A Linear-Scaling Approximate DFT Method for Quantum Mechanical Molecular Dynamics Simulations of Large Systems

    Yoshifumi Nishimura, Aditya Wibawa Sakti, Hiromi Nakai

    17th International Conference of Density-Functional Theory and Its Application (DFT 2017), Tallberg (Sweden) 

    Presentation date： 2017.08

    Event date：
    2017.08
    　
    　

  • Development of Large-Scale Quantum Mechanical Molecular Dynamics Simulation: Divide-and-Conquer Density-Functional Tight-Binding Approach

    Yoshifumi Nishimura, Aditya Wibawa Sakti, Hiromi Nakai

    First International Workshop on Advanced Methods for Nano Materials Design, Gyeonggido (Korea) 

    Presentation date： 2017.07

  • Accurate pKa Evaluation by Metadynamics Simulation at the Density-Functional Tight-Binding Level

    Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai

    Society of Computer Chemistry of Japan (SCCJ), Tokyo 

    Presentation date： 2017.06

  • Divide-and-Conquer Type DFTB Application for Hydronium and Hydroxide Ions Diffusion in the Bulk Water System

    Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai

    International CECAM-Workshop and Tutorial on Approximate Quantum Methods in the Ab-Initio World, Beijing (China) 

    Presentation date： 2016.11

    Event date：
    2016.11
    　
    　

  • Application of Divide-and-Conquer Type Density-Functional Tight-Binding Simulation for Proton Diffusion in Bulk Water System

    Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai

    7th Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC 7) 

    Presentation date： 2016.01

    Event date：
    2016.01
    　
    　

  • Divide-and-Conquer Type Density-Functional based Tight-Binding Molecular Dynamics (DC-DFTB-MD) Simulation of Proton Transfer in Bulk Water System

    Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai

    The 9th Molecular Science Symposium, Tokyo 

    Presentation date： 2015.09

    Event date：
    2015.09
    　
    　

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Syllabus

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Teaching Experience

  • Seminar on Molecular Simulation

    Waseda University  

    2023.04
    -
    Now
     

  • Research on Molecular Simulation

    Waseda University  

    2023.04
    -
    Now
     

  • Laboratory for Advanced Science and Engineering

    Waseda University  

    2023.04
    -
    Now
     

  • Current Topics in Chemistry

    Waseda University  

    2023.04
    -
    Now
     

  • Inorganic and Analytical Chemistry Laboratory

    Waseda University  

    2023.04
    -
    Now
     

  • Seminar on Electronic State Theory

    Waseda University  

    2022.09
    -
    Now
     

  • Graduation Thesis Fall

    Waseda University  

    2022.09
    -
    Now
     

  • Research on Electronic State Theory

    Waseda University  

    2022.09
    -
    Now
     

  • Technical English for Scientific Research B

    Waseda University  

    2022.09
    -
    Now
     

  • Organic Chemistry Laboratory

    Waseda University  

    2022.09
    -
    Now
     

  • Seminar on Problem Solving

    Waseda University  

    2022.09
    -
    Now
     

  • Chemistry and Bioscience Laboratory

    Waseda University  

    2022.09
    -
    Now
     

  • General Chemistry A(3)

    Waseda University  

    2022.09
    -
    Now
     

  • Research Design and Analysis

    Waseda University  

    2022.09
    -
    Now
     

  • Physical Chemistry Laboratory

    Waseda University  

    2022.09
    -
    Now
     

  • General Chemistry Experiment

    Universitas Pertamina  

    2021.04
    -
    2022.07
     

  • Introduction to Chemical Modeling

    Universitas Pertamina  

    2021.04
    -
    2022.07
     

  • Mathematics for Chemistry

    Universitas Pertamina  

    2020.04
    -
    2022.07
     

  • Selected Topics in Physical Chemistry

    Universitas Pertamina  

    2020.04
    -
    2022.07
     

  • Chemometrics

    Universitas Pertamina  

    2020.04
    -
    2022.07
     

  • General Chemistry II

    Universitas Pertamina  

    2020.04
    -
    2022.07
     

  • General Chemistry I

    Universitas Pertamina  

    2020.04
    -
    2022.07
     

  • Chemical Literature

    Universitas Pertamina  

    2020.04
    -
    2022.07
     

  • Chemical Modeling and Data Analysis

    Universitas Pertamina  

    2020.04
    -
    2022.07
     

  • Computational Chemistry and Application

    Universitas Pertamina  

    2020.04
    -
    2022.07
     

  • Introduction to Statistics and Informatics

    Universitas Pertamina  

    2020.04
    -
    2021.04
     

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Sub-affiliation

  • Faculty of Science and Engineering   Graduate School of Advanced Science and Engineering

Research Institute

  • 2022
    -
    2024

    Waseda Research Institute for Science and Engineering   Concurrent Researcher

Internal Special Research Projects

  • Utilization of biomass and nickel(0) complexes for furfuryl alcohol production: A computational approach for an efficient catalyst design

    2023   Hiromi Nakai, Yessi Permana, Muhamad Abdulkadir Martoprawiro, Husin Alatas, Faozan Ahmad, Sun Theo Constan Lotebulo Ndruru

    　View Summary

    In the first year of the Tokutei-kadai project, we implemented the algorithm to scan the geometries and elucidate reaction pathways and mechanisms in the computational molecular and material design environment (CMMDE) code. The CMMDE code was used alongside Grimme's extended tight-binding (xTB) method and Gaussian 16 software to further determine the transition state structures reported in other systems than the planned nickel catalyst complexes. The nickel catalyst complexes were also prepared, however, the pathways are being analyzed. Despite other catalysts being used, we still utilized, e.g., the lactone derivatives, capsanthin, and theaflavin were extracted from the biomass. Research collaborations with Bandung Institute of Technology and IPB University in Indonesia were carried out. We preliminarily evaluated our developed software for the following research topics:- Ring-opening polymerization of ε-caprolactone by Zr(IV) tris (β-diketonates): Electronic character of complexes in initiation and propagation steps. The CMMDE code that will be evaluated for the nickel complex systems was tested for the zirconium complex systems. The reaction mechanism was successfully elucidated and the ring-opening polymerization for the case of fluorine-containing catalyst was theoretically proved to inhibit the propagation process during the polymerization. This fact agrees well with the experiment.- The CMMDE code was also used to predict molecular conformations of capsanthin via the genetic Z-matrix algorithm implemented in an extensive metadynamics sampling scheme. The employed scheme was efficiently employed to screen the top 10 of the most stable conformations, among thousands of possible conformations. In this case, before performing the TD-DFT calculations, the structures were preliminarily optimized by using the developed CMMDE code.- Molecular dynamics modules in the developed code were also used in a collaborated research on synthesizing solid polymer electrolytes based on carboxymethyl cellulose complexed with lithium acetate salt as a lithium-ion battery separator. A master course student was also involved in this project. All calculated diffusion coefficients in this work were calculated by using our in-house CMMDE code.-  As a promising biomass resource, theaflavin-based compounds (extracted from tea) were modified to be implemented in the dye-sensitized solar cell (DSSC) application. This project is a collaborative theoretical work with the IPB University, Indonesia. Although unrelated to the furfuryl alcohol synthesis, this project used the CMMDE code as an evaluation for further development in nickel-based catalysis. Overall, the progress on the code development for analyzing the molecular mechanism as well as molecular properties prediction has been very fruitful.