Article
Chemistry, Physical
Shouwei Liao, Qia Ke, Yanying Wei, Libo Li
Summary: This study focuses on the molecular dynamics simulations of water-graphene systems. By developing accurate non-bonded Lennard-Jones parameters based on experimental results, valuable insights have been obtained through thorough comparison and analysis of various simulation data.
APPLIED SURFACE SCIENCE
(2022)
Article
Multidisciplinary Sciences
Hideki Kanda, Wahyudiono, Motonobu Goto
Summary: By performing a large-scale molecular dynamics simulation, the Tolman length and interfacial tension of partially miscible symmetric binary LJ fluids were studied. It was found that two surfaces of tension exist in symmetric binary LJ fluids, and the temperature range and interaction epsilon(AB) affecting the partial mixing of the two fluids were clarified. The results show that the Tolman length increases and the interfacial tension decreases as the temperature or epsilon(AB) increases.
Review
Chemistry, Physical
Yu-Jie Chen, Wei Lu, Bo Yu, Wen-Quan Tao, Wenjing Zhou, Qun Cao
Summary: Bubble nucleation in boiling heat transfer is a microscale phenomenon. The commonly used molecular dynamics simulation method often requires an unreasonable heating temperature to achieve bubble nucleation in liquid argon. This study proposes a revised potential model for bubble nucleation study of argon, which can lower the onset nucleation temperature and avoid the unreasonable change of liquid argon properties.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Physics, Applied
Nicolas A. Mauchamp, Satoshi Hamaguchi
Summary: In the plasma etching of nano-meter-scale complex structures, understanding the etching mechanisms is crucial. By using molecular dynamics simulation, the sputtering yield of a system with interacting atoms was evaluated. The results showed that the sputtering yield only depends on the mass ratio and the interaction range parameter for specific incident ion energy. Furthermore, it was found that the physical sputtering yield weakly depends on the mass ratio in the limited parameter range of real materials used in plasma etching.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2022)
Article
Mechanics
Gaetan Delhaye, Felix Mercier, Victor Teboul
Summary: Molecular dynamics simulations were used to study the displacement of a simple butterfly-like molecular motor in nanopores of varying radii filled with a viscous medium. It was found that the motor's folding affects diffusion processes inside the medium and changes the dynamics of the medium, impacting the motor's displacement. By testing different activations of the medium inside the pore, it was discovered that the optimal displacement of the motor oscillates with pore sizes and is dependent on the activation of the medium.
Article
Materials Science, Multidisciplinary
L. Afferrante, G. Violano, D. Dini
Summary: This study contributes to the debate by numerical simulations and experimental observations, revealing the crucial role of long-wavelength roughness and the influence of short-wavelength roughness on adhesion.
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
(2023)
Article
Physics, Fluids & Plasmas
David Miles Testa, Pontus Svensson, Jacob Jackson, Thomas Campbell, Gianluca Gregori
Summary: The capability of molecular dynamics simulations to handle relativistic dynamics is improved by including relativistic kinetic energy. Specifically, relativistic corrections to the diffusion coefficient are examined for argon gas modeled with a Lennard-Jones interaction. Due to the short-range nature of the Lennard-Jones interaction, forces are transmitted instantaneously without retardation, which is an allowable approximation. At a mass density of 1.4 g/cm3, significant deviations from classical results are observed at temperatures above kBT approximate to 0.05 mc2, corresponding to an average thermal velocity of 32% of the speed of light. For temperatures approaching kBT approximate to mc2, the semirelativistic simulations agree with analytical results for hard spheres, indicating that this is a good approximation for diffusion effects.
Article
Nuclear Science & Technology
Zetao Wang, Kailun Guo, Chenglong Wang, Dalin Zhang, Wenxi Tian, Suizheng Qiu, Guanghui Su
Summary: Understanding the evaporation and condensation of thin liquid sodium film is crucial for studying heat transfer in high-temperature sodium heat pipes. This study simulated three different cases and obtained results on the change of liquid film thickness, net evaporation flux, and heat transfer coefficient at the liquid-gas interface. The findings suggest that the thermal resistance at the liquid-gas interface is significant during the initial startup of the heat pipe.
NUCLEAR ENGINEERING AND TECHNOLOGY
(2022)
Article
Chemistry, Physical
Vladimir G. Baidakov, Sergey P. Protsenko, Vasiliy M. Bryukhanov
Summary: The nucleation of bubbles in a stretched Lennard-Jones liquid between two flat smooth solid walls was investigated using molecular dynamics. The centers of bubbles are mainly located at a distance of (1.5-3) molecular diameters from the walls, with the nucleation rate near the walls being two orders of magnitude higher than in a homogeneous liquid. The liquid boiling-up in the presence of smooth wettable walls proceeds by the mechanism of homogeneous nucleation, regardless of the bubble formation location.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Physical
Ruiyu Wang, Yunqian Zou, Richard C. Remsing, Naomi O. Ross, Michael L. Klein, Vincenzo Carnevale, Eric Borguet
Summary: Understanding the microscopic driving force of water wetting is challenging and important for material design. This study investigates the relations between structure, dynamics and hydrogen bonds of interfacial water on alumina surfaces using molecular dynamics simulations and experiments. The findings reveal superhydrophilicity of both surfaces, with the (0001) surface being more hydrophilic. The molecular dynamics simulations eliminate surface contamination and provide insights into the microscopic origin of the macroscopic superhydrophilicity: strong water-to-aluminol hydrogen bonds.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Multidisciplinary Sciences
Artoto Arkundato, Fiber Monado, Iwan Sugihartono, Abu Khalid Rivai, Zaki Su'ud
Summary: Using molecular dynamics simulation, we propose a novel mixing rule to calculate the properties of metal systems, particularly the iron diffusion coefficient. The simulation yields relatively accurate results with the application of this new formula.
KUWAIT JOURNAL OF SCIENCE
(2023)
Article
Chemistry, Physical
Marin Vatin, Magali Duvail, Philippe Guilbaud, Jean-Francois Dufreche
Summary: This study investigates how surface phenomena influence the interface geometry in liquid-liquid two-phase systems, using molecular dynamics simulations to determine the conditions for different structures to appear. It also analyzes the impact of curvature effects on phase diagram formation and suggests the possible presence of shells reflecting a frustrated system.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Shota Ono, Tasuku Ito
Summary: The research investigates the dynamical stability of Lennard-Jones crystals in both 2D and 3D structures, categorizing them into four groups based on different (m, n) pairs. Instabilities of various structures are studied within analytical expressions, and the relationship between LJ crystals and elemental metals in the periodic table is discussed.
Article
Chemistry, Physical
Marian Bruns, Fathollah Varnik
Summary: We investigate the effect of low temperature thermal cycling on the dynamics of a model glass via molecular dynamics simulations. We observe a pronounced enhancement of dynamics, known as rejuvenation effect, after a varying number of cycles. The deformation of the sample is modulated by a heterogeneous deformation field and localized in the form of shear-bands, similar to the accumulation effect observed in dynamics. The heterogeneity of the structure is argued to be the main cause behind the observed rejuvenation effects.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Physics, Fluids & Plasmas
Mohit Sharma, Manoj Kumar Nandi, Sarika Maitra Bhattacharyya
Summary: This work investigates the relationship between the softness of a mean-field caging potential and dynamics at the local level. The study shows that the lifetime of the softness parameter is correlated with the lifetime of the cage structure in supercooled liquids. As the temperature decreases, the correlation between structure and dynamics increases, leading to an increase in dynamical heterogeneity. The research also confirms the well-known facilitation effect by demonstrating the evolution of softness in a hard, immobile region due to rearrangements in the neighborhood.
