2024/09/18 更新

写真a

サクティ アディチャ ウィバワ
サクティ アディチャ ウィバワ
所属
理工学術院 国際理工学センター(理工学術院)
職名
准教授(任期付)
学位
理学博士 ( 2018年03月 早稲田大学 )

経歴

  • 2022年09月
    -
    継続中

    早稲田大学   先進理工学部

  • 2020年04月
    -
    2022年08月

    Universitas Pertamina   Chemistry

  • 2018年04月
    -
    2020年03月

    京都大学

学歴

  • 2015年04月
    -
    2018年03月

    早稲田大学   大学院先進理工学研究科  

  • 2011年08月
    -
    2012年07月

    Institut Teknologi Bandung   Chemistry   Master  

  • 2007年08月
    -
    2011年07月

    Institut Teknologi Bandung   Chemistry   Undergraduate  

所属学協会

  • 2020年07月
    -
    継続中

    Computational Community of Indonesia

研究分野

  • 基礎物理化学   Computational Chemistry, Density-Functional Theory, Density-Functional Tight-Binding, Molecular Dynamics / 生物物理、化学物理、ソフトマターの物理   Physical Chemistry

研究キーワード

  • 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

▼全件表示

受賞

  • Scholar Award

    2017年07月   Society of Computer Chemistry of Japan (SCCJ)  

  • Gold Medal

    2010年07月   Ministry of Education, Indonesia   National Chemistry Olympiad (University Level)  

  • Second Place

    2009年10月   Ministry of Education, Indonesia   National Chemistry Olympiad (University Level)  

  • Bronze Medal

    2009年09月   Ministry of Education, Iran   International Scientific Olympiad on Chemistry  

  • Gold Medal

    2006年09月   Ministry of Education, Indonesia   National Chemistry Olympiad  

 

論文

  • Exploring the energetics of Suzuki cross-coupling reaction: A computational study of palladium and nickel catalysts

    Laila Roikhatul Jannah, Aditya Wibawa Sakti, Muhamad Abdulkadir Martoprawiro, Gagus Ketut Sunnardianto

    Molecular Catalysis   560  2024年05月  [査読有り]

     概要を見る

    The present study employed density-functional theory (DFT) calculations to investigate the Suzuki-Miyaura Cross-Coupling reaction using single atom catalysis (SAC) via palladium or nickel. The reaction barriers for chloride bond cleavage in phenyl chloride were found to be 34.68 kJ/mol and 24.24 kJ/mol for palladium and nickel catalysts, respectively. During the transmetalation process, the energy barrier for boronic acid release from phenyl trihydroxyboronate using SAC via palladium and SAC via nickel was calculated to be 74.17 kJ/mol and 65.22 kJ/mol, respectively. The results indicated that in the oxidative addition and transmetalation reactions, the SAC via nickel outperforms the SAC via palladium, while the SAC via palladium excels in the reductive elimination reaction. These findings suggest the effectiveness of a SAC via nickel as a substitute for SAC via palladium in the synthesis of biphenyls in the Suzuki-Miyaura cross-coupling reaction.

    DOI

  • 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   50 ( 5 ) 367 - 378  2024年03月  [査読有り]

     概要を見る

    Natural dye sensitizers are substances that are sensitive to light colour and can be classified into several classes based on their chemical structure. Theaflavin pigments are unexplored natural dyes used as light sensitizers derived from black tea waste. However, the efficiency of natural dye-sensitized solar cells (DSSC) is lower than that of synthetic ones. To increase the efficiency, an amine donor molecule, a thiophene bridge, and a cyanoacrylic acid anchoring group were added. This improvement was achieved by comparing the LHE values, absorption shifts towards the red spectrum, and electronic parameters before and after modification of the theaflavin structure. This study aimed to analyze the effect of a fused thiophene bridge on the colour pigment of theaflavin on the electronic and optical properties of DSSC. TDDFT was employed with the hybrid functional B3LYP and def2-SVP. The calculated results concluded that adding fused thiophene can shift the wavelength with a maximum value of 256 nm and an increase in LHE of 40%. The addition of five thiophenes can shift the absorption wavelength closer to the red spectrum and satisfy the electronic properties of the DSSC, and the number of electron donor and acceptor sites obeying the law of conservation of charge.

    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   45 ( 3 ) 2032 - 2049  2024年02月  [査読有り]

     概要を見る

    Polymer electrolyte is a crucial component of solid-state-lithium-ion batteries that role both as separators and electrolytes. The host polymer and lithium salt selection are crucial for producing a solid polymer electrolyte with optimum characteristics. This research aims to study the effect of lithium acetate (LiCH3COO) salt on carboxymethyl cellulose (CMC)-based solid polymer electrolytes. The LiCH3COO-complexed CMC solid polymer electrolyte was prepared using the solution casting method with various weight percentages of LiCH3COO, that is, 0%wt, 10%wt, 20%wt, and 30%wt. The ionic conductivity analysis was conducted by using electrochemical impedance spectroscopy (EIS), infrared analysis by Fourier transform infra-red (FTIR), mechanical analysis, crystallinity degree analysis with X-ray diffraction (XRD), and thermogravimetry analysis (TGA), differential thermogravimetry (DTG), and differential scanning calorimetry (DSC). The interaction between Li+ ions and CMC enhanced ionic conductivity, decreased mechanical strength, reduced crystallinity degree, and lowered thermal properties. The CMC/LiCH3COO (70/30) SPE was selected as the optimum condition because it exhibited good ionic conductivity and sufficient thermal stability, while it needs a mechanical strength improvement. Molecular dynamics simulations were also performed at the density-functional tight-binding (DFTB) level to unravel the molecular mechanism of the Li-ion hopping in CMC. The CMC/LiCH3COO (70/30) showed the highest electrochemical window as high as 3.5 V. Based on the results, CMC complexed with 30 (%wt) LiCH3COO salt showed high potential as a polymer electrolyte for lithium-ion battery applications. Highlights: Fabrication of solid polymer electrolyte based on carboxymethyl cellulose complexed with lithium acetate salt was conducted by simple casting solution method. The 30%wt LiCH3COO into carboxymethyl cellulose (CMC)-polymer host showed the highest ionic conductivity of 2.47 × 10−5 S cm−1. The 30%wt LiCH3COO-complexed CMC shows some degradation peaks, they are water evaporation, decomplexation, depolymerization, melting, and completely degraded. The density-functional tight-binding method suggests that the Li-ions hop both in perpendicular and parallel directions of the cellulose layers. The CMC/LiCH3COO (70/30) showed the highest electrochemical window as high as 3.5 V.

    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年02月  [査読有り]

     概要を見る

    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   53 ( 1 )  2024年01月  [査読有り]

     概要を見る

    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

  • Facile synthesis of carboxymethyl cellulose from Indonesia's coconut fiber cellulose for bioplastics applications

    Sun Theo Constan Lotebulo Ndruru, Naufal Amri, Samuel Budhi Wardhana Kusuma, Ridho Prasetyo, Atika Trisna Hayati, Rista Siti Mawarni, Yenny Meliana, Witta Kartika Restu, Evi Triwulandari, Yulianti Sampora, Muhammad Ghozali, Anita Marlina, Aditya Wibawa Sakti, Deana Wahyuningrum, I. Made Arcana

    Polymer Engineering and Science    2024年

     概要を見る

    Coconut fibers contain many lignocellulosic components; therefore, they have the potential to be used as cellulose-based materials. This study aims to synthesize carboxymethyl cellulose (CMC) for bioplastic applications from coconut fiber cellulose obtained from South Tangerang, Indonesia. The isolation of cellulose was conducted in two key stages: alkaline treatment using a delignification reactor and bleaching with hydrogen peroxide (H2O2). The facile synthesis of CMC involved two important steps: alkaline treatment and carboxymethylation of isolated cellulose. The yield of cellulose isolated from coconut fiber was 16.39% for biomass and 64.84% for delignification products. The cellulose produced exhibited a crystallinity index (C.I.) of 89%. The yield of CMC was 14.67%, with a C.I. was 56.66%. The CMC obtained was categorized as having a medium molecular weight of 249,048 Da with a polymerization degree of 1046. Cellulose starts to decompose at a temperature interval of 292.05–381.45°C, whereas CMC decomposes at a lower temperature interval of 245.42–299.73°C. Thermochemical calculations were conducted by using the density functional theory (DFT), confirming a spontaneous reaction with a Gibbs free energy of −5.25 kJ mol−1. Bioplastics were fabricated in two stages: blending with carboxymethyl chitosan (CMChi) and plasticizing with glycerol. The addition of CMCh increased the C.I. and tensile strength, while the addition of glycerol to CMC/CMChi (80/20) blend-based bioplastic reduced the C.I. and tensile strength, but enhanced the relative contact angle. Highlights: Cellulose was isolated from coconut fibers through a two-stage process involving delignification and bleaching; Carboxymethyl cellulose was synthesized by monochloroacetic acid in isopropanol with NaOH as the catalyst; The optimum condition for achieving the highest elongation at break among the blending compositions was found in the CMC/CMChi (80/20) blend bioplastic; Adding up to 30 wt% glycerol decreased the tensile strength and increased the elongation at break; The addition of glycerol enhanced the hydrophobic properties of CMC/CMCh blend-based bioplastics.

    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年11月  [査読有り]  [国際誌]

     概要を見る

    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   126 ( 49 ) 20754 - 20761  2022年12月  [査読有り]

     概要を見る

    This paper discusses the process of determining the energy density and electronic properties of sodium-ion batteries with nickel doping and the manganese-oxygen combination (Na2Mn3-zNizO7) using the density-functional theory calculation in Quantum Espresso software. These materials were chosen due to their abundance in nature as an alternative to overcome the limitations of lithium materials. Moreover, Na2Mn3-zNizO7has a similar structure to lithium-based batteries that have been widely used. The Na transfer process and activation energy were simulated, and the voltage and the electronic properties of the material were analyzed using first-principles calculation. This research shows that the material (Na2Mn3-zNizO7) has the potential to be implemented as a cathode material in secondary batteries.

    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   533  2022年12月  [査読有り]

     概要を見る

    Acetonitrile has been widely viewed as a weakly coordinating solvent in metal-catalyzed reactions. Evidence is presented herein that it worked as an actor ligand in nickel-catalyzed stereoselective isomerizations of eugenol, methyl eugenol, estragole, and allylphenol, with trans-isomerized products of ≥95%. Nickel(0)(nitrile)phosphines were generated in situ from Ni(II) salt in the presence of phosphines, Zn, and nitrile with Ni/phosphines/Zn/nitrile mole ratio as low as 1:2:1:1. The isomerization of eugenol gave trans-isoeugenol of >97% in 30 min at r.t. with Ni turnover frequency (TOF) up to 1,116 h−1 and the activation energy of 61 kJ·mol−1. High selectivity of trans-isoeugenol was retained in continuous and multi-gram trials. Density functional theory (DFT)/PBE0-D3 calculations rationalized the possible formation of nickel hydride (i.e., Ni(H)(η1-CH2CN)(phosphine) complex) from η1-N(end-on)-Ni complex. This nitrile modulated-Ni(0) complex indicated the complex followed an alkyl-type isomerization, instead of a conventional allylic-type one.

    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年05月  [査読有り]

    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年03月  [査読有り]  [国際誌]

    担当区分:筆頭著者

     概要を見る

    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年03月  [査読有り]

     概要を見る

    Thioesterase, cloning, expression, extreme thermostable, natural sample

    DOI

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

    Aditya Wibawa Sakti

    Chemistry Letters   50 ( 4 ) 568 - 571  2021年01月  [査読有り]  [国内誌]

    担当区分:筆頭著者

     概要を見る

    Ceria (CeO2) is a promising metal-oxide support that is used in three-way catalysis (TWC). The activity of ceria-supported TWC depends on the location and concentration of oxygen vacancies. Oxygen diffusion can occur once the oxygen vacancy is created, and it leads to enhanced catalytic activity. In this study, the density-functional tight-binding method was used to estimate the free-energy barriers of oxygen diffusion in bulk CeO2 and on a (111)-CeO2 surface. The reconstructed freeenergy surfaces from metadynamics sampling show that the diffusion in the bulk CeO2 is faster than that on the (111)-CeO2 surface, with activation barriers of 7.4 and 31.6 kcal/mol, respectively.

    DOI

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

    Aditya Wibawa Sakti

    ACS Omega   5 ( 12 ) 6862 - 6871  2020年03月  [査読有り]

    担当区分:筆頭著者

     概要を見る

    Carbonaceous or oxy-carbon species are intermediates formed during CxHy combustion on a Ptn/Al2O3 catalyst, which contain carbon, hydrogen, and oxygen atoms. The accumulation of the carbonaceous species, arguably, leads to catalytic deactivation; therefore, their removal is of importance. As the diffusion process is occasionally the rate-determining step in the growth of carbonaceous species, the present study aims to reveal the diffusion mechanisms. The free energy barriers of acetate, formate, and methoxy diffusion on the (100)-γ-Al2O3 surface were evaluated through extensive metadynamics simulations at the density-functional tight-binding level. The present work deduces that each adopted carbonaceous species exhibits different diffusion mechanisms and supports experimental evidence that the acetate species exhibits the slowest diffusivity among the adopted carbonaceous species.

    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年02月  [査読有り]  [国際誌]

     概要を見る

    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年01月

    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年01月  [査読有り]

    担当区分:筆頭著者

     概要を見る

    Proton transfer in water-based environments occurs because of hydrogen-bond interaction. There are many interesting physicochemical phenomena in this field, causing fast structural diffusion of hydronium and hydroxide ions. During the last few decades, to support experimental observations and measurements, quantum-mechanical molecular dynamics (QMMD) simulations with reasonable accuracy and efficiency have significantly unraveled structural, energetic, and dynamical properties of excess proton in aqueous environments. This review summarizes the state-of-the-art QMMD studies of proton transfer processes in aqueous solutions and complex systems including bulk liquid water, ice phases, and confined water in nanochannel/nanoporous materials as well as reports on CO2 scrubbing by amine-based chemical absorption. This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Molecular and Statistical Mechanics > Molecular Dynamics and Monte-Carlo Methods Electronic Structure Theory > Semiempirical Electronic Structure Methods Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics.

    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年08月  [査読有り]

    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年04月  [査読有り]  [国際誌]

     概要を見る

    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年12月  [査読有り]  [国際誌]

    担当区分:筆頭著者

     概要を見る

    The structural, dynamical, and energetic properties of the excess proton in ice were studied using density-functional tight-binding molecular dynamics simulations. The ice systems investigated herein consisted of low-density hexagonal and cubic crystalline variants (ice Ih and Ic) and high-density structures (ice III and melted ice VI). Analysis of the temperature dependence of radial distribution function and bond order parameters served to characterize the distribution and configuration of hundreds of water molecules in a unit cell. We confirmed that ice Ih and Ic possess higher hexagonal symmetries than ice III and melted ice VI. The estimated Grotthuss shuttling diffusion coefficients in ice were larger than that of liquid water, indicating a slower proton diffusion process in high-density structures than in low-density systems. The energy barriers calculated on the basis of the Arrhenius plot of diffusion coefficients were in reasonable agreement with experimental measurement for ice Ih. Furthermore, the energy barriers for high-density structures were several times larger than those of low-density systems. The simulation results were likely related to the suppression of proton transfer in disordered water configurations, in particular, ice with low hexagonal symmetry.

    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年12月  [査読有り]  [国際誌]

    担当区分:筆頭著者

     概要を見る

    Predicting pKa values for different types of amine species with high accuracy and efficiency is of critical importance for the design of high performance and economical solvents in carbon capture and storage with aqueous amine solutions. In this study, we demonstrate that density-functional tight-binding-based metadynamics simulations are a promising approach to calculate the free energy difference between the protonated and neutral states of amines in aqueous solution with inexpensive computational cost. The calculated pKa values were in satisfactory agreement with the experimental values, the mean absolute deviation being only 0.09 pKa units for 34 amines commonly used in CO2 scrubbing. Such superior reproducibility and correlation compared to estimations by static quantum mechanical calculations highlight the significant effect of dynamical proton transfer processes in explicit solvent molecules for the improvement of the estimation accuracy.

    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年08月  [査読有り]

    担当区分:筆頭著者

     概要を見る

    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年02月  [査読有り]  [国際誌]

    担当区分:筆頭著者

     概要を見る

    The diffusion of the hydroxide ion in bulk water was examined by linear-scaling divide-and-conquer density-functional tight-binding molecular dynamics (DC-DFTB-MD) simulations using three different-sized unit cells that contained 522, 1050, and 4999 water molecules as well as one hydroxide ion. The repulsive potential for the oxygen-oxygen pair was improved by iterative Boltzmann inversion, which adjusted the radial distribution function of DFTB-MD simulations to that of the reference density functional theory-MD one. The calculated diffusion coefficients and the Arrhenius diffusion barrier were in good agreement with experimental results. The results of the hydroxide ion coordination number distribution and potential of mean force analyses supported a dynamical hypercoordination diffusion mechanism.

    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年01月  [査読有り]  [国際誌]

     概要を見る

    The process of proton diffusion in liquid water was investigated using molecular dynamics (MD) simulations, and the total energy and atomic forces were evaluated by the divide-and-conquer-type density-functional tight-binding (DC-DFTB) method. The effectiveness of this approach was confirmed by comparing the computational time of water clusters with conventional treatments. The unit cell employed herein, which contained 523 water molecules and 1 excess proton, was moderately large in comparison with those used in previous studies. The reasonable accuracy obtained by using this unit cell was confirmed by examining the temperature fluctuation. The diffusion coefficients for the vehicular and Grotthuss processes were accurately reproduced by the DC-DFTB-MD simulations with the unit cell containing 523 water molecules. Furthermore, the energy barriers were evaluated from the temperature dependence of the diffusion coefficient for each process. The calculated barrier for Grotthuss diffusion was in good agreement with the experimental value.

    DOI PubMed

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講演・口頭発表等

  • Computational Molecular and Material Design Environment

    Aditya Wibawa Sakti

    International Conferences on Chemistry and Material Sciences  

    発表年月: 2023年10月

    開催年月:
    2023年10月
     
     
  • 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  

    発表年月: 2023年10月

    開催年月:
    2023年10月
     
     
  • 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)  

    開催年月:
    2023年09月
     
     
  • 計算分子・材料設計環境

    アディチャウィバワサクティ  [招待有り]

    発表年月: 2023年08月

  • Computational Approach to Catalytic Reactions

    Aditya Wibawa Sakti  [招待有り]

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

    発表年月: 2023年04月

  • 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)  

    発表年月: 2023年02月

    開催年月:
    2023年02月
     
     
  • Molecular Design of Pour Point Depressants via Extensive Metadynamics and Molecular Dynamics Simulations

    Aditya Wibawa Sakti  [招待有り]

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

    発表年月: 2022年10月

    開催年月:
    2022年10月
     
     
  • Computational Molecular and Material Design Workshop #2

    Aditya Wibawa Sakti  [招待有り]

    MKI Online Workshop Series  

    発表年月: 2021年03月

  • 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  [招待有り]

    General Lecture Series, Universitas Lampung, Lampung, Indonesia  

    発表年月: 2020年10月

  • Computational Molecular and Material Design Workshop

    Aditya Wibawa Sakti  [招待有り]

    MKI Online Workshop Series  

    発表年月: 2020年07月

    開催年月:
    2020年07月
    -
    2020年10月
  • 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  

    発表年月: 2019年12月

    開催年月:
    2019年12月
     
     
  • 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  

    発表年月: 2019年10月

    開催年月:
    2019年10月
     
     
  • 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  

    発表年月: 2019年09月

    開催年月:
    2019年09月
    -
    2019年10月
  • 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  

    発表年月: 2019年09月

    開催年月:
    2019年09月
    -
    2019年10月
  • 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)  

    発表年月: 2017年10月

    開催年月:
    2017年10月
     
     
  • 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)  

    発表年月: 2017年08月

    開催年月:
    2017年08月
    -
    2017年09月
  • 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)  

    発表年月: 2017年08月

    開催年月:
    2017年08月
     
     
  • 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)  

    発表年月: 2017年07月

  • 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  

    発表年月: 2017年06月

  • 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)  

    発表年月: 2016年11月

    開催年月:
    2016年11月
     
     
  • 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)  

    発表年月: 2016年01月

    開催年月:
    2016年01月
     
     
  • 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  

    発表年月: 2015年09月

    開催年月:
    2015年09月
     
     

▼全件表示

 

現在担当している科目

▼全件表示

担当経験のある科目(授業)

  • Seminar on Molecular Simulation

    Waseda University  

    2023年04月
    -
    継続中
     

  • Research on Molecular Simulation

    Waseda University  

    2023年04月
    -
    継続中
     

  • Laboratory for Advanced Science and Engineering

    Waseda University  

    2023年04月
    -
    継続中
     

  • Current Topics in Chemistry

    Waseda University  

    2023年04月
    -
    継続中
     

  • Inorganic and Analytical Chemistry Laboratory

    Waseda University  

    2023年04月
    -
    継続中
     

  • Seminar on Electronic State Theory

    Waseda University  

    2022年09月
    -
    継続中
     

  • Graduation Thesis Fall

    Waseda University  

    2022年09月
    -
    継続中
     

  • Research on Electronic State Theory

    Waseda University  

    2022年09月
    -
    継続中
     

  • Technical English for Scientific Research B

    Waseda University  

    2022年09月
    -
    継続中
     

  • Organic Chemistry Laboratory

    Waseda University  

    2022年09月
    -
    継続中
     

  • Seminar on Problem Solving

    Waseda University  

    2022年09月
    -
    継続中
     

  • Chemistry and Bioscience Laboratory

    Waseda University  

    2022年09月
    -
    継続中
     

  • General Chemistry A(3)

    Waseda University  

    2022年09月
    -
    継続中
     

  • Research Design and Analysis

    Waseda University  

    2022年09月
    -
    継続中
     

  • Physical Chemistry Laboratory

    Waseda University  

    2022年09月
    -
    継続中
     

  • General Chemistry Experiment

    Universitas Pertamina  

    2021年04月
    -
    2022年07月
     

  • Introduction to Chemical Modeling

    Universitas Pertamina  

    2021年04月
    -
    2022年07月
     

  • Mathematics for Chemistry

    Universitas Pertamina  

    2020年04月
    -
    2022年07月
     

  • Selected Topics in Physical Chemistry

    Universitas Pertamina  

    2020年04月
    -
    2022年07月
     

  • Chemometrics

    Universitas Pertamina  

    2020年04月
    -
    2022年07月
     

  • General Chemistry II

    Universitas Pertamina  

    2020年04月
    -
    2022年07月
     

  • General Chemistry I

    Universitas Pertamina  

    2020年04月
    -
    2022年07月
     

  • Chemical Literature

    Universitas Pertamina  

    2020年04月
    -
    2022年07月
     

  • Chemical Modeling and Data Analysis

    Universitas Pertamina  

    2020年04月
    -
    2022年07月
     

  • Computational Chemistry and Application

    Universitas Pertamina  

    2020年04月
    -
    2022年07月
     

  • Introduction to Statistics and Informatics

    Universitas Pertamina  

    2020年04月
    -
    2021年04月
     

▼全件表示

 

他学部・他研究科等兼任情報

  • 理工学術院   大学院先進理工学研究科

学内研究所・附属機関兼任歴

  • 2022年
    -
    2024年

    理工学術院総合研究所   兼任研究員

特定課題制度(学内資金)

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

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

     概要を見る

    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.