Article
Physics, Multidisciplinary
Carlos Handrey Araujo Ferraz
Summary: Studies on random packing of bidispersive particles have shown that such systems can capture the underlying behavior of more complex phenomena found in physics and materials engineering. The understanding the dynamics of these processes is of great theoretical and practical interest because bidispersive particles are used in industry to increase density and fluidity of compounds. This paper uses molecular dynamics simulations to study the packing process of particles with binary size distribution and considers different particle population densities and size ratios.
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
(2021)
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
Physics, Multidisciplinary
Liang Zhao, Zhimin Shi, Qinyu Qian, Jingqiu Song, Qian Chen, Jinge Yang, Chunlei Wang, Yusong Tu
Summary: A new Gibbs free energy-based association model was developed to study the association behavior of Lennard-Jones particles in nanoconfined aqueous solution through molecular dynamics simulations. The research revealed that the association state transitions from stable dispersion state to reversible state, and finally to stable aggregation state as the LJ particle number increases. Different types of association states were found for LJ particles with varied well depth.
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
(2021)
Article
Chemistry, Physical
Shaunak Badani, Marimuthu Krishnan
Summary: RENS is a computational technique that achieves extensive configurational sampling from a sequence of equilibrium and nonequilibrium MD simulations without modifying the potential energy surface. Unlike REMD, RENS uses nonequilibrium heating and cooling simulations to improve acceptance probability with only a few replicas.
JOURNAL OF CHEMICAL PHYSICS
(2022)
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
Chemistry, Physical
V. Bianco, M. M. Conde, C. P. Lamas, E. G. Noya, E. Sanz
Summary: NaCl aqueous solutions play an important role in various fields and the crystallization process is of great significance. Through molecular simulations, we successfully predicted the coexistence of solutions and ice, and discovered that the ion-ion interactions are too strong in the model.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Francisco E. Alban-Chacon, Erick A. Lamilla-Rubio, Manuel S. Alvarez-Alvarado
Summary: In this paper, a comprehensive mathematical model that includes weak molecular interactions is proposed to explain Brownian yet non-Gaussian diffusion. The model is verified qualitatively and quantitatively using experimental data, showing its ability to explain the phenomenon.
Article
Chemistry, Physical
F. Demydiuk, M. Solar, H. Meyer, O. Benzerara, W. Paul, J. Baschnagel
Summary: The torsional potential of polymer chains plays a crucial role in determining their flexibility, segmental dynamics, and thermodynamic properties. In this study, molecular dynamics simulations were performed to investigate the effects of torsions on the conformational properties, thermodynamic quantities, and glass transition temperature of cis-trans-1,4-polybutadiene (PBD) melts. The results show that the influence of torsions on polymer conformations is weak, but it has a significant impact on the glass transition temperature.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Clovis Lapointe, Thomas D. Swinburne, Laurent Proville, Charlotte S. Becquart, Normand Mousseau, Mihai-Cosmin Marinica
Summary: Machine learning surrogate models using atomic environment descriptors have wide applicability in materials science. This study investigates the accuracy and applicability limits of data driven surrogate models for vibrational properties. By increasing the dimension of the descriptor space and incorporating physical relevant information, the accuracy of the model is improved. The linear surrogate models are used to study the correlation between migration entropy and energy, providing new avenues for correlation analysis.
PHYSICAL REVIEW MATERIALS
(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.
Article
Multidisciplinary Sciences
Lucia Baldauf, Erin G. Teich, Peter Schall, Greg van Anders, Laura Rossi
Summary: Creating materials with independently controllable structures at multiple scales requires breaking naturally occurring hierarchies. This study demonstrates that shape and interaction decoupling can occur in colloidal cuboids, leading to the formation of preassembled mesoscale building blocks for larger-scale structures. The results highlight the potential of preassembled building blocks for hierarchical materials design.
Article
Physics, Fluids & Plasmas
Philipp Stroeker, Karsten Meier
Summary: The methodology developed by Lustig is applied to derive rigorous expressions for thermodynamic properties of fluids in the grand canonical ensemble, which are expressed by phase-space functions related to derivatives of the grand canonical potential. The derived expressions are validated by Monte Carlo simulations, providing more reliable results compared to previous literature and becoming equivalent to corresponding expressions in the canonical ensemble in the thermodynamic limit.
Article
Chemistry, Physical
Valerio Mazzilli, Katsuhiko Satoh, Giacomo Saielli
Summary: In this study, the phase behavior of mixtures of discotic Gay-Berne (GB) particles with spherical Lennard-Jones (LJ) particles was investigated using molecular dynamics simulations. It was observed that the GB-rich systems undergo a nematic-to-isotropic transition as the fraction of LJ solutes is increased, leading to phase separation. On the other hand, for LJ-rich systems, mixing and the transition to the nematic phase occur simultaneously. There is also a clear correlation between the orientational order parameter of the LC phase and the solubility of LJ particles within the LC phase.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Oliver J. Melling, Marley L. Samways, Yunhui Ge, David L. Mobley, Jonathan W. Essex
Summary: Water molecules are crucial in biomolecular systems, especially at protein-ligand interfaces. However, simulating such systems is challenging due to slow water exchange between protein and solvent. To overcome this, the authors combine grand canonical Monte Carlo (GCMC) with nonequilibrium candidate Monte Carlo (NCMC) to develop grand canonical nonequilibrium candidate Monte Carlo (GCNCMC). This approach improves water sampling efficiency and enables the exploration of new ligand-binding geometries mediated by water.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Physics, Multidisciplinary
Carlos Handrey Araujo Ferraz
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
(2015)
Article
Physics, Multidisciplinary
Carlos Handrey Araujo Ferraz, Jose Luiz Sousa Lima
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
(2017)
Article
Physics, Multidisciplinary
Carlos Handrey Araujo Ferraz, Jose Luiz Sousa Lima
BRAZILIAN JOURNAL OF PHYSICS
(2018)
Article
Physics, Multidisciplinary
Carlos Handrey A. Ferraz, Hans J. Herrmann
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
(2008)
Article
Physics, Multidisciplinary
Carlos Handrey Araujo Ferraz
Summary: Studies on random packing of bidispersive particles have shown that such systems can capture the underlying behavior of more complex phenomena found in physics and materials engineering. The understanding the dynamics of these processes is of great theoretical and practical interest because bidispersive particles are used in industry to increase density and fluidity of compounds. This paper uses molecular dynamics simulations to study the packing process of particles with binary size distribution and considers different particle population densities and size ratios.
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
(2021)
Article
Physics, Multidisciplinary
Carlos Handrey Araujo Ferraz
Summary: This paper investigates the critical behavior of the spread of infectious diseases through a novel approach to the SIR epidemiological model using Monte Carlo calculations. By analyzing the critical threshold and leading critical exponent ratios in different cases of hybrid lattices, the universality class of the model is determined.
Article
Physics, Multidisciplinary
J. L. S. Lima, C. H. A. Ferraz
Summary: This paper numerically investigates the propagation characteristics of optical solitons in erbium-doped fiber amplifiers, considering the varying gain dispersion effect without gain saturation. The influence of different gain dispersion profiles on pulse amplification and the generation of subpulses has been analyzed.
BRAZILIAN JOURNAL OF PHYSICS
(2022)
Article
Physics, Multidisciplinary
Carlos Handrey Araujo Ferraz, Samuel Apolinario Marques
BRAZILIAN JOURNAL OF PHYSICS
(2018)
Article
Physics, Multidisciplinary
Carlos Handrey A. Ferraz, Hans J. Herrmann
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
(2007)
Article
Physics, Multidisciplinary
Tinggui Chen, Baizhan Xia, Dejie Yu, Chuanxing Bi
Summary: This study proposes a gradient phononic crystal structure for enhanced acoustic sensing. By breaking the symmetry of the PC structure, topologically protected edge states are introduced, resulting in topological acoustic rainbow trapping. The robustness and enhancement properties are verified numerically and experimentally.
