A5063960647- Spectroscopy and Quantum Chemical Studies
- Advanced Battery Materials and Technologies
- Advanced Chemical Physics Studies
- Advancements in Battery Materials
- Quantum, superfluid, helium dynamics
- Crystallization and Solubility Studies
- Catalysis and Oxidation Reactions
- Carbon dioxide utilization in catalysis
- Organometallic Complex Synthesis and Catalysis
- Asymmetric Hydrogenation and Catalysis
- Metal-Organic Frameworks: Synthesis and Applications
- X-ray Diffraction in Crystallography
- Carbon Dioxide Capture Technologies
- Fuel Cells and Related Materials
- Advanced Battery Technologies Research
- Catalytic Processes in Materials Science
- NMR spectroscopy and applications
- Phase Equilibria and Thermodynamics
- Pigment Synthesis and Properties
- Nanopore and Nanochannel Transport Studies
- Engineering and Technology Innovations
- Photochromic and Fluorescence Chemistry
- Process Optimization and Integration
- Catalysts for Methane Reforming
- Catalytic Cross-Coupling Reactions
Waseda University
2015-2024
IPB University
2022-2024
Pertamina (Indonesia)
2021-2023
Universitas Pertamina
2021-2023
Kyoto University
2018-2020
Abstract 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 proton transport is difficult for CNTs their poor crystallinity high electron conduction. Here, we report unique water-cluster conduction realized in metal-organic nanotube, [Pt(dach)(bpy)Br] 4 (SO ) ·32H...
The process of proton diffusion in liquid water was investigated using molecular dynamics (MD) simulations, and the total energy atomic forces were evaluated by divide-and-conquer-type density-functional tight-binding (DC-DFTB) method. effectiveness this approach confirmed comparing computational time clusters with conventional treatments. unit cell employed herein, which contained 523 molecules 1 excess proton, moderately large comparison those used previous studies. reasonable accuracy...
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 molecules as well one ion. repulsive potential for oxygen-oxygen pair improved iterative Boltzmann inversion, which adjusted radial distribution function DFTB-MD to reference density functional theory-MD one. calculated coefficients Arrhenius...
Predicting pKa values for different types of amine species with high accuracy and efficiency is critical importance the design performance economical solvents in carbon capture storage aqueous solutions. In this study, we demonstrate that density-functional tight-binding-based metadynamics simulations are a promising approach to calculate free energy difference between protonated neutral states amines solution inexpensive computational cost. The calculated were satisfactory agreement...
Abstract Polymer electrolyte is a crucial component of solid‐state‐lithium‐ion batteries that role both as separators and electrolytes. The host polymer lithium salt selection are for producing solid with optimum characteristics. This research aims to study the effect acetate (LiCH 3 COO) on carboxymethyl cellulose (CMC)‐based LiCH COO‐complexed CMC was prepared using solution casting method various weight percentages COO, is, 0%wt, 10%wt, 20%wt, 30%wt. ionic conductivity analysis conducted...
Abstract Coconut fibers contain many lignocellulosic components; therefore, they have the potential to be used as cellulose‐based materials. This study aims synthesize carboxymethyl cellulose (CMC) for bioplastic applications from coconut fiber obtained South Tangerang, Indonesia. The isolation of was conducted in two key stages: alkaline treatment using a delignification reactor and bleaching with hydrogen peroxide (H 2 O ). facile synthesis CMC involved important steps: carboxymethylation...
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 atoms. The formation carbamate anions has widely investigated neutral via ab initio simulations, yet present study is aimed at identifying role hydroxide ions acid-base equilibrium. structural and electronic analyses reveal that ion approaches, Grotthuss-type shuttling,...
Abstract The Na 3 V 2 (PO 4 ) (i.e. NVP) is a Natrium Super-ionic Conductor (NaSICON) type compound which provides 3D open framework that has strong covalent bonds, making this material promising cathode with high-power density. Increasing its ability to deliver Sodium-ion at faster rate and higher electronic conductivity have been becoming target researches for further utilization. Here, by utilizing the first-principles calculation, we investigated effect of partial substitution P Si on...
The aqueous sodium-ion battery is a promising alternative to the well-known lithium-ion owing large abundance of sodium ion resources. Although it safer than battery, voltage window narrower that thus limiting its practical implementation. Therefore, highly concentrated electrolyte required address this issue. In present work, effect salt concentration on transport properties water molecules investigated via theoretical analyses at quantum mechanical level. A molecular dynamics simulation...
Abstract Carbon capture and utilization is a strategy to reduce CO2 emissions by utilizing them synthesize fine chemicals. Mg-MOF-74 exhibits exceptional adsorption capacity functions as catalyst in styrene carbonate synthesis from oxide. We examined the structural properties energetics of at third-order density-functional tight-binding level. A novel reaction mechanism via formation seven-membered ring intermediate was found exhibit lower Gibbs activation energy than previously proposed mechanism.
The structural, dynamical, and energetic properties of the excess proton in ice were studied using density-functional tight-binding molecular dynamics simulations. systems investigated herein consisted low-density hexagonal cubic crystalline variants (ice Ih Ic) high-density structures III melted VI). Analysis temperature dependence radial distribution function bond order parameters served to characterize configuration hundreds water molecules a unit cell. We confirmed that Ic possess higher...
Abstract Proton transfer in water‐based environments occurs because of hydrogen‐bond interaction. There are many interesting physicochemical phenomena this field, causing fast structural diffusion hydronium and hydroxide ions. During the last few decades, to support experimental observations measurements, quantum‐mechanical molecular dynamics (QMMD) simulations with reasonable accuracy efficiency have significantly unraveled structural, energetic, dynamical properties excess proton aqueous...
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 importance. As diffusion process occasionally rate-determining step in growth present study aims reveal mechanisms. free energy barriers acetate, formate, methoxy (100)-γ-Al2O3 surface were evaluated through...
Abstract Ceria (CeO2) is a promising metal-oxide support that used in three-way catalysis (TWC). The activity of ceria-supported TWC depends on the location and concentration oxygen vacancies. Oxygen diffusion can occur once vacancy created, it leads to enhanced catalytic activity. In this study, density-functional tight-binding method was estimate free-energy barriers bulk CeO2 (111)-CeO2 surface. reconstructed surfaces from metadynamics sampling show faster than surface, with activation...
A novel thioesterse gene was successfully cloned and sequenced directly from natural sample of Domas Hot Spring, West Java, Indonesia. Homological analysis the sequence showed that appeared high homology to thioesterase genes with highest a putative uncultured
Abstract 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 maximum UV–Vis wavelength () values is critical designing dye‐conjugated material. Extensive metadynamics simulations were carried out to generate capsanthin conformers at levels extended tight‐binding method. Benchmarking time‐dependent density‐functional theory (TD‐DFT) methods...
Natural dye sensitizers are substances that sensitive to light colour and can be classified into several classes based on their chemical structure. Theaflavin pigments unexplored natural dyes used as derived from black tea waste. However, the efficiency of dye-sensitized solar cells (DSSC) is lower than synthetic ones. To increase efficiency, an amine donor molecule, a thiophene bridge, cyanoacrylic acid anchoring group were added. This improvement was achieved by comparing LHE values,...
The current study presents the incorporation of nanocellulose (NC) with cellulose derivatives, specifically hydroxypropyl methylcellulose (HPMC), (HPC), and hydroxyethyl (HEC), resulting in a solid polymer electrolyte (SPE)....