Article
Thermodynamics
Hongren Zhan, Dongling Liu, Baichen Ji, Debin Liu, Zhigang Zhang
Summary: This paper uses molecular dynamics to study the boiling mechanism of water film explosion and the effect of hybrid wettability concave and convex surfaces on boiling heat transfer. It is found that different wettability surfaces influence the motion behavior of water molecules, leading to different nucleation and boiling speeds of water films. Moreover, surfaces with specific wettability and concave-convex nanostructures can enhance the efficiency of explosive boiling heat transfer.
INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER
(2023)
Article
Chemistry, Physical
Thiago J. P. dos Santos, Frederico W. Tavares, Charlles R. A. Abreu
Summary: This study presents a new method for calculating Fick diffusion coefficients for high-pressure CO2 and n-alkane mixtures by modifying an existing method. The new approach simplifies the calculation process, providing diffusion coefficients directly and reducing the impact of simulation box size on the results.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Biochemistry & Molecular Biology
Aigul Shamsieva, Alexander Evseev, Irina Piyanzina, Oleg Nedopekin, Dmitrii Tayurskii
Summary: The use of carbon nanotubes is a promising direction in materials science for improving the mechanical properties of polymers. The addition of single-walled carbon nanotubes to a polymer can significantly enhance its mechanical, electrical, optical, and structural properties. However, there is a limit to the improvement, and exceeding a certain content of nanotubes can lead to a decrease in mechanical properties.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Analytical
Elsayed Elgazzar, Khaled Attala, Shimaa Abdel-Atty, Ahmed M. Abdel-Raoof
Summary: A new chemically disposable screen-printed modified electrode was developed for quantifying xylometazoline hydrochloride. The morphology of the electrode plays a vital role in improving its electronic properties. Combining molecular dynamics simulation and Six Sigma methodology can enhance process capability and ensure robust method specification. Furthermore, the proposed sensor exhibits high sensitivity and a low detection limit within a certain concentration range.
Article
Chemistry, Physical
Morteza Moradi, Hedayat Azizpour, Milad Mohammarehnezhad-Rabieh
Summary: This paper determines the diffusion coefficients of C2H6 and CO2 in various hydrocarbon solvents using molecular dynamics simulation. The study investigates the effects of force field type and number of cell molecules on the simulation results. The results show that the COMPASS force field produces the best results compared to the other investigated force fields. The diffusion coefficients of ethane and CO2 comply with the Stokes-Einstein equation, and temperature changes have an increasing effect on the diffusion coefficients.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Materials Science, Multidisciplinary
Wenlu Liu, Libin Yang, Liyang Feng, Bo Liu
Summary: This study investigates the performance of carbon honeycomb (CHC) nanostructure in seawater desalination through reverse osmosis using molecular dynamics simulations. The results show a remarkably high water permeation rate and complete ion rejection. Increasing the pore size of CHC can further increase the permeation rate, while slightly reducing the rejection rate. The resistance to water transport across the membrane is dominated by the resistance at the pore entrance.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Engineering, Chemical
Yuan Tao, Bowen Yan, Nana Zhang, Mingfu Wang, Jianxin Zhao, Hao Zhang, Wei Chen, Daming Fan
Summary: A novel MD simulation method was developed to determine the dielectric properties of glucose solutions under a microwave field, showing good agreement between simulated and experimental values. The study found that the microwave electric field had minimal effect on the dielectric properties of glucose solutions, except for temperature effects.
JOURNAL OF FOOD ENGINEERING
(2022)
Article
Chemistry, Physical
Wei Zhang, Dheyaa J. Jasim, As'ad Alizadeh, Navid Nasajpour-Esfahani, Maboud Hekmatifar, Roozbeh Sabetvand, Soheil Salahshour, D. Toghraie
Summary: This study investigates the influence of carbon doping concentration on the mechanical properties of paraffin-reinforced silica aerogel (PRSA). The results show that carbon doping can enhance the mechanical strength of PRSA within a certain range, but excessive carbon doping reduces its mechanical performance.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Plant Sciences
Yuting Chen, Yuanyuan Gan, Jingxuan Yu, Xiao Ye, Wei Yu
Summary: This study used an integrated network pharmacology approach, molecular docking, and molecular dynamics simulation to investigate the mechanism of Verbena officinalis (VO) against atherosclerosis (AS). The results revealed that VO regulates lipid metabolism and targets multiple potential pathways involved in AS, leading to its anti-atherosclerotic activity. This study provides a comprehensive and systemic pharmacological explanation for the clinical roles of VO in AS.
FRONTIERS IN PLANT SCIENCE
(2023)
Article
Chemistry, Physical
Longyan Zhang, Jinliang Xu
Summary: The study employed molecular dynamics to investigate phase changes of thin liquid films on nanostructured surfaces with hybrid wettability. Results show that the original residual vapor nuclei facilitate the mechanism of nucleate boiling, and competition mechanism between liquid film and nanostructure was identified. Hydrophobic nanocavities induce a piston-like effect, reducing the waiting time for bubble nucleation and being more effective in bubble generation compared to hydrophilic nanocavities.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Multidisciplinary
Shichao Sun, Zheng Wang, Chen Su, Feifei Pan, Weiyu Cao
Summary: This study presents an in situ electrothermal approach for graphitizing carbon fibers (CFs), which increases their strength and Young's moduli by manipulating the growth of graphite microcrystalline structures. The positive effect of the electric field on microcrystalline growth was revealed using molecular dynamics and density functional theory calculations.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2022)
Article
Engineering, Chemical
Yichang Liu, Ziwei Cheng, Meiru Song, Lizhi Jiang, Gang Fu, Lin Liu, Jinyu Li
Summary: The study designed different shapes of g-C3N4 nanopores and used non-equilibrium molecular dynamics simulations to investigate their molecular mechanism for desalination processes. Results showed that the local water diffusion coefficient increased with the enlargement of nanopore sizes, suggesting the nano-effect may also play a role in water permeation.
JOURNAL OF MEMBRANE SCIENCE
(2021)
Article
Chemistry, Physical
Ji Il Choi, Christopher Johnson, Nadezda Fomina, Armin Darvish, Christoph Lang, Young Shik Shin, Han Seul Kim, Seung Soon Jang
Summary: We investigate the transport of electrons in a ferrocene aqueous solution nanoconfined between two Pt electro-des using density functional theory and a nonequilibrium Green function method. The system consists of three characteristic phases: metal electrodes, the electrode-solution interface, and the nanoconfined solution phase. Our findings reveal that the molecular configuration of water molecules at the Pt surface is adjusted due to the Pt-water interaction, and the charges at the Pt surface are redistributed. Furthermore, we discovered that the ferrocene molecule enhances electron transport through nanoconfined solutions, providing potential applications in nanoscale systems for electrochemical sensors.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Tian Qiu, Claudia Climent, Joseph E. Subtonik
Summary: In this study, different approaches for propagating wave functions and calculating hopping probabilities in the fewest switches surface hopping (FSSH) algorithm are compared. It was found that no published approach is able to accurately capture the dynamics unless the time step approaches zero. However, by employing multiple time steps and a robust scheme for choosing quantum time steps and calculating hopping probabilities, the errors can be systematically reduced and maximally efficient accuracy can be achieved.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Mohammad-Reza Madhoush, Mohammad-Hossein Sarrafzadeh, Akram Hosseinian
Summary: This study used classical molecular dynamics to investigate the interaction between graphitic carbon nitride nano-slits and water molecules and ions. The results showed that nitrogen-terminated membranes exhibited superior performance in all cases and the increased permeability was attributed to the formation of hydrogen bonds between water molecules and nitrogen atoms.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Engineering, Chemical
Sharifa Faraezi, Md Sharif Khan, Tomonori Ohba
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2020)
Article
Chemistry, Physical
Tomonori Ohba
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Chemistry, Physical
Argyrios Karatrantos, Tomonori Ohba, Qiong Cai
JOURNAL OF MOLECULAR LIQUIDS
(2020)
Article
Chemistry, Multidisciplinary
Takumi Watanabe, Tomonori Ohba
Summary: The study demonstrates the potential of catalytic thermal reduction of CO2 using nanoscale perovskite-type titanium nanocatalysts at 700 K to produce high-value carbon products with high reaction yields. Reducing the particle size of the catalysts exponentially increased the reactivity of CO2, leading to the formation of graphitic carbons and a nanodiamond-like structure under mild conditions. This approach offers a promising and novel pathway for CO2 reduction and nanodiamond production at low temperatures.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2021)
Article
Nanoscience & Nanotechnology
Grzegorz S. Szymanski, Yuka Suzuki, Tomonori Ohba, Bogdan Sulikowski, Kinga Gora-Marek, Karolina A. Tarach, Stanislaw Koter, Piotr Kowalczyk, Anna Ilnicka, Monika Zieba, Luis Echegoyen, Artur P. Terzyk, Marta E. Plonska-Brzezinska
Summary: Defects in nanomaterials are considered as active sites that tune surface properties for catalysis. The study on boron-doped carbon nano-onions (B-CNOs) reveals a close relationship between their defective structures and catalytic properties affected by the experimental conditions such as mass ratio and process. The presence of different types of boron-Lewis sites on B-CNO surface contributes to their catalytic activity, as shown in SO2 oxidation and tert-butanol dehydration.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Physical
Ryuichi Seki, Hiroki Takamatsu, Yuka Suzuki, Yoshifumi Oya, Tomonori Ohba
Summary: Investigating the interfacial properties between water and graphene is crucial for various applications due to the influence of the water-carbon interface. The study successfully detected water vapor adsorption on several layer graphene using a lab-made adsorption apparatus. The water-graphene interaction energy increased with increasing water amount, leading to a transformation in water structure and hydrophilic behavior on graphene interfaces.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2021)
Article
Chemistry, Multidisciplinary
Hiroki Takamatsu, Tomonori Ohba
Summary: The interfaces of carbon materials, particularly graphene-related materials, play a crucial role in understanding molecular mechanisms. Analysis of water adsorption properties revealed that the hydrophobicity of graphane was unexpectedly higher than graphene, attributed to the different water orientation restrictions and structure differences between the two materials on a nanoscale roughness level.
Article
Chemistry, Physical
Kai Haraguchi, Sogo Iwakami, Tomonori Ohba
Summary: In this study, fullerene-pillared porous graphene was prepared and its water vapor adsorption properties were investigated both experimentally and through simulations. The results showed that fullerene-pillared porous graphene with a 25±8% fullerene filling ratio had the highest adsorption capacity and uniform nanopores.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Electrochemistry
Shunsuke Hasumi, Sogo Iwakami, Yuto Sasaki, Sharifa Faraezi, Md Sharif Khan, Tomonori Ohba
Summary: Carbon materials like graphite and activated carbon are widely used as electrodes in batteries and electric double-layer capacitors. Graphene, a thin sheet-like material, is considered a fundamental carbon material, but it has been less studied as an electrode material compared to graphite and activated carbons due to its novelty and difficulty in handling. However, the use of graphene electrodes can enhance the performance of nanodevices. This study evaluated the performance of electric double-layer capacitors based on single-layer and bilayer graphene electrodes in different aqueous electrolyte solutions and investigated the charging mechanism using molecular dynamics simulations.
Article
Chemistry, Physical
Yuta Fujimoto, Tomonori Ohba
Summary: Catalysts for methane decomposition are crucial for the development of natural gas applications. This study focused on the use of nanocatalysts on various substrates to achieve efficient methane decomposition and aromatization. The results showed that nanocatalysts on mesoporous SiO2 exhibited high activity and low reaction temperature for hydrogen and benzene production.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Takumi Watanabe, Tomonori Ohba
Summary: Carbon utilization techniques for mitigating global warming are crucial in environmental science. This study demonstrates CO2 thermal reduction using nanocatalysts at temperatures below 1000K and evaluates the CO2 sorption and reduction mechanisms within the temperature range of 300-1000K. The optimal condition for CO2 reduction was found to be in the temperature range of 500-800K.
Article
Chemistry, Physical
Hiroki Takamatsu, Md Sharif Khan, Takuya Araki, Chiharu Urita, Koki Urita, Tomonori Ohba
Summary: This study investigates the ion dynamics mechanism in electrical double layer capacitors (EDLCs) through molecular dynamics simulations and experimental approaches. The research demonstrates that capacitance increases with decreasing pore width, reaching a maximum at a 2 nm pore due to the complex pore structure of activated carbons. Additionally, the presence of idle ions through ion pair formation is proposed as the cause for decreased capacitance. The study also observes fast relaxation time of capacitance and slow ion diffusion in wide pores, indicating fast charge-discharge with slow ion dynamics.
SUSTAINABLE ENERGY & FUELS
(2022)
Meeting Abstract
Chemistry, Physical
Daiki Hoshi, Takumi Watanabe, Tomonori Ohba
Article
Chemistry, Physical
Hiroki Kitayama, Mukam Charyyarovich Ekayev, Tomonori Ohba
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2020)