Aditya Wibawa Sakti

Aditya Wibawa Sakti
Waseda University | Sōdai · Department of Chemistry and Biochemistry

Doctor of Science

About

24
Publications
1,562
Reads
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298
Citations
Citations since 2017
23 Research Items
295 Citations
20172018201920202021202220230204060
20172018201920202021202220230204060
20172018201920202021202220230204060
20172018201920202021202220230204060
Introduction
Aditya Wibawa Sakti currently works at the Global Center for Science and Engineering Waseda University. He does research in Molecular Simulation in a broad range of applications, namely, homogeneous and heterogeneous catalysts design, ion battery design (cathode, anode, and electrolyte components), and biomolecular simulations. His lab is in strong collaboration with Prof. Hiromi Nakai at Electronic Structure Laboratory, Waseda University.
Additional affiliations
April 2018 - January 2020
Waseda University
Position
  • Lecturer
Description
  • I taught Chemistry subjects for International students.
April 2018 - March 2020
Kyoto University
Position
  • Researcher
Description
  • I am working on molecular dynamics simulations at the DFTB and DFT levels, in particular for condensed-phase chemistry, battery, and catalyst research fields.
March 2014 - February 2015
SMAK BPK Penabur Gading Serpong
Position
  • Chemistry Teacher
Description
  • I teach Brilliant Class specific for Chemistry Olympiad and Cambridge A level curriculum.
Education
April 2015 - March 2018
Waseda University
Field of study
  • Computational Chemistry
July 2011 - July 2012
Bandung Institute of Technology
Field of study
  • Physical Chemistry
July 2007 - July 2011
Bandung Institute of Technology
Field of study
  • Chemistry

Publications

Publications (24)
Article
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...
Article
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 (QMM...
Article
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 o...
Article
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 generat...
Article
Catalytic transfer hydrogenation (CTH) of 2-furfuraldehyde (FALD) at 1 atm has potential industrial applications to produce furfuryl alcohol (FOL) and its derivatives mildly. The process was explored using alcohols in the absence of H2. Solvothermally prepared zirconium(IV) metal organic frameworks (Zr-MOFs) of DUT-52 (DUT: Dresden University of Te...
Article
Full-text available
A novel thioesterse gene was successfully cloned and sequenced directly from natural sample of Domas Hot Spring, West Java, Indonesia. Homological analysis of the sequence showed that the gene appeared high homology to thioesterase genes with the highest to a putative thioesterase gene from uncultured Acidilobus sp. JCHS at 66% identity. However, p...
Article
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...
Article
Full-text available
Carbonaceous or oxy-carbon species are intermediates formed during C x H y combustion on a Pt n /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-de...
Article
Full-text available
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 po...
Article
Full-text available
The cover image is based on the Advance Review Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments by Aditya Wibawa Sakti, Yoshifumi Nishimura and Hiromi Nakai. https://doi.org/10.1002/wcms.1419 Abstract The cover image is based on the Advance Review Recent advances...
Article
The divide-and-conquer type density functional tight-binding molecular dynamics (DC-DFTB-MD) is a useful method to simulate chemical reactions of large systems. The present study applied the method to surface reaction, namely, proton diffusion process between H2O and OH on Pt(111) surface. The proton diffusion coefficients for systems with differen...
Article
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...
Article
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...
Article
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 (DFTB) metadynamics simulations are a promis...
Article
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 t...
Article
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 wit...

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Projects

Project (1)
Project
This project is supprted by a Grant-in-Aid for Scientific Research ‘KAKENHI 26248009’ from MEXT. The goal is to clarify the various characters of ubiquitous proton theoretically.