Article
Chemistry, Physical
Krishan Kanhaiya, Seonghan Kim, Wonpil Im, Hendrik Heinz
Summary: The introduction of new Lennard-Jones parameters for simulating a wider range of fcc metals in this study enables accurate reproduction of physical properties such as lattice constants, surface energies, and water interfacial energies in experiments. These parameters are compatible with various force fields, potentially offering reliable simulations of nanostructures with millions of atoms.
NPJ COMPUTATIONAL MATERIALS
(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
Chemistry, Multidisciplinary
Dan Wang, Zhili Hu, Gang Peng, Yajun Yin
Summary: This study investigates the impact of surface geometry on surface energy using the Lennard-Jones (L-J) pair potential and homogenization hypothesis. The accuracy of curvature-based surface energy is confirmed by comparing it with experimental results. The results show that surface energy decreases on convex surfaces and increases on concave surfaces, with the effect of curvatures becoming more pronounced at smaller scales.
Article
Mechanics
Qindong Lin, Shihai Li, Yundan Gan, Chun Feng
Summary: A strain-rate cohesive fracture model based on the Lennard-Jones potential and multi-scale model of rocks is established to characterize the dynamic mechanical response of rocks during crack initiation and propagation at high strain rates. The model explains the micro-mechanism of strain rate effect from the molecular scale and is verified to accurately simulate dynamic tensile and shear failures of rocks at different strain rates through numerical simulations. The results show that the model can predict dynamic tensile strength, dynamic compressive strength, and dynamic tensile fracture energy similar to laboratory tests.
ENGINEERING FRACTURE MECHANICS
(2022)
Article
Materials Science, Characterization & Testing
Weifan Zheng, Yang Cheng, Xiao Ma, Hao Sui, Jiye Zhang
Summary: In this study, a new cellular automata model of traffic flow is proposed by introducing the Lennard-Jones potential into the interaction of vehicles. The model considers the driver's decision-making process and the stochastic behavior of traffic flow. Through numerical simulation, the model successfully reproduces complex traffic phenomena.
NONDESTRUCTIVE TESTING AND EVALUATION
(2023)
Article
Chemistry, Medicinal
Geoffrey R. Weal, Samantha M. McIntyre, Anna L. Garden
Summary: A structural comparison method (SCM) was developed to quantify the structural diversity of nanoclusters and implemented into a global optimization algorithm to evaluate and promote exploration of the potential energy surface. The efficiency of the algorithm was benchmarked against known difficult cases for global optimization algorithms, showing success in some cases but hindrance in refining clusters to locate the global minimum.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2021)
Article
Multidisciplinary Sciences
Insung Han, Kelly L. Wang, Andrew T. Cadotte, Zhucong Xi, Hadi Parsamehr, Xianghui Xiao, Sharon C. Glotzer, Ashwin J. Shahani
Summary: Quasicrystals exhibit long-range order without periodicity. The authors reported an approach for quasicrystal fabrication and showed through in situ imaging and corresponding simulations the formation of a single decagonal quasicrystal arising from coalescence of multiple quasicrystals in a liquid. This joint experimental-computational discovery paves the way toward fabrication of single, large-scale quasicrystals for novel applications.
NATURE COMMUNICATIONS
(2021)
Article
Biochemistry & Molecular Biology
Mengsheng Zha, Nan Wang, Chaoyang Zhang, Zheng Wang
Summary: This research reconstructs 3D chromosomal structures based on single-cell Hi-C data using the Lennard-Jones potential, designing a novel loss function and utilizing the Metropolis-Hastings algorithm to improve stability. The correctness and validity of the reconstructed structures are verified through evaluation and comparison with 3D-FISH data.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Mechanics
Qindong Lin, Shihai Li, Chun Feng, Xinquan Wang
Summary: A novel cohesive fracture model is proposed in this study based on the multiscale model of rocks and the Lennard-Jones potential between non-bonding molecules, establishing the relationship between deformation and potential energy. The accuracy of the cohesive fracture model is verified through three numerical simulations, showing that it can accurately fit theoretical values and experimental results in Mode-I and Mode-II tests, as well as simulate the uniaxial compressive strength and fracture pattern of rocks in uniaxial compression tests.
ENGINEERING FRACTURE MECHANICS
(2021)
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, Multidisciplinary
Anwar Al Rsheed, Saad Aldawood, Omar M. Aldossary
Summary: A model based on the Lennard-Jones potential function is proposed to calculate the melting points of nanoparticles, considering the effects of size, shape, atomic volume, and surface packing. The model for spherical nanoparticles agrees with experimental values and can predict the melting points accurately. The non-integer L-J potential function can also be used to predict the melting points of nanoparticles.
Article
Mechanics
Maximilian J. Grill, Wolfgang A. Wall, Christoph Meier
Summary: The study focuses on accurate analytical descriptions of adhesive and repulsive forces in complex fibrous systems. The research presents three different analytical solutions for disk-cylinder interaction potential laws, considering arbitrary mutual orientations and small surface separations. The derived potential laws show correct asymptotic scaling behavior and provide a theoretical prediction for the angle dependence.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2023)
Article
Multidisciplinary Sciences
Omar M. Aldossary
Summary: A generalized non-integer Lennard-Jones (L-J) potential function with an additional parameter m is proposed and successfully predicts the cohesive energy and melting point of nanoparticles. The model shows excellent agreement with experimental values for various metallic nanoparticles, attributing the stability to the increase in range of attractive force and high gradient attractive interaction in the potential function.
JOURNAL OF KING SAUD UNIVERSITY SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Sergey V. Belim, Ilya V. Tikhomirov, Igor V. Bychkov
Summary: This paper investigates the formation of substrate surface potential based on the Lennard-Jones potential and analyzes it numerically. The study finds that the structure of the substrate potential plays a significant role in the phase transition of the thin film. Order parameters are introduced to describe the phase transition.
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
Physics, Condensed Matter
M. Habchi, S. M. Mesli, M. Kotbi, H. Xu
EUROPEAN PHYSICAL JOURNAL B
(2012)
Article
Physics, Multidisciplinary
Leila Djebbara, Mohammed Habchi, Abdalhak Boussaid
CANADIAN JOURNAL OF PHYSICS
(2019)
Article
Physics, Multidisciplinary
M. Habchi, S. M. Mesli, M. Ziane, M. Kotbi
REVISTA MEXICANA DE FISICA
(2020)
Article
Physics, Multidisciplinary
T. Mellal, M. Habchi, B. Dali Youcef
REVISTA MEXICANA DE FISICA
(2020)
Article
Computer Science, Interdisciplinary Applications
Zahira Kachour, Mohammed Habchi, Sidi Mohammed Mesli, Mohammed Ziane, Mohammed Kotbi
Summary: Using HRMC simulation, this study calculates the orientational correlations of water molecules in a supercooled LiCl aqueous solution and describes the distribution of Li/Cl ions and water molecules using RPDF and OPCF. The results show the significant impact of ions on the molecular dipole orientations of water.
INTERNATIONAL JOURNAL OF MODERN PHYSICS C
(2022)
Article
Physics, Multidisciplinary
S. Heddar, S. M. Mesli, M. Habchi, M. Ziane, M. Kotbi
Summary: The Hybrid Reverse Monte Carlo simulation is a powerful method for computing partial pair distribution functions and eliminating structural artifacts, with applications in modeling liquid and glass systems. By studying the structural features and thermodynamic behavior of BaMn(Fe/V)F-7 Fluoride glass, the role of the trainer element in glass structure formation was confirmed through values of n(r) and energy.
REVISTA MEXICANA DE FISICA
(2021)
Article
Computer Science, Interdisciplinary Applications
Asmaa Amrani, Mohammed Habchi, Saad Chaouch
Summary: This paper investigates the flat-plate solar collector with different porosities and conducts a parametric study based on numerical simulation. The results show that the use of perforated absorbers can increase the heat transfer area and reduce the local flux density, thereby improving the thermal performance of the collector.
INTERNATIONAL JOURNAL OF MODERN PHYSICS C
(2022)
Proceedings Paper
Engineering, Electrical & Electronic
M. Ziane, M. Habchi, A. Derouiche, S. M. Mesli, F. Benzouine, M. Kotbi
XII MAGHREB DAYS OF MATERIAL SCIENCES
(2017)
Article
Physics, Multidisciplinary
M Kotbi, H Xu, M Habchi, Z Dembahri