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
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
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, 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.
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, 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
Physics, Multidisciplinary
Huda Alsaud, Mansoor H. Alshehri
Summary: Lithium storage and capture play a crucial role in the advancement of electric vehicles and portable electronics. Nanotubes, including boron nitride nanotubes (BNNTs) and carbon nanotubes (CNTs), are considered potential candidates for lithium storage. By minimizing the interaction energies using a continuum approach and the Lennard-Jones function, the preferred type and size of nanotubes to encapsulate lithium atoms can be determined. The findings indicate that both BNNTs and CNTs are attractive options for lithium atom encapsulation, with the optimum nanotube being BNNT with a radius of 3.4 Å, along with corresponding (5, 5) armchair nanotubes and (9, 0) zigzag nanotubes, which exhibit the lowest energy. This study highlights the promising potential of these nanotubes as lithium intercalation materials for battery applications.
FRONTIERS IN PHYSICS
(2023)
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
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
Chemistry, Physical
Tatsuhiko Miyata, Kazuki Fukuma, Tatsuhiro Kiuchi
Summary: We propose an approximate method to obtain the angular averaged distribution function around an atom of a diatomic solute molecule consisting of fused Lennard-Jones particles solvated in an LJ monatomic solvent. The method accurately describes the distribution function for buried solute atoms, but fails to correctly describe the distribution function for unburied atoms, where the reference interaction site model (RISM) theory would be more suitable. The combination of the proposed method and the sigma enlarging bridge (SEB) correction improves both the angular averaged distribution function and the solvation free energy.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
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
Physics, Multidisciplinary
Yanfeng Jia, Dayi Qu, Hui Song, Tao Wang, Zixu Zhao
Summary: The study established a safe potential field model to describe the safe risk of CAV during driving, including lane marking, road boundary, and vehicle potential fields. The statistical analysis revealed that the change in acceleration directly affects the distribution of the vehicle potential field. The model was calibrated and compared with existing models, demonstrating its effectiveness in improving safety and efficiency.
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
(2022)
Article
Chemistry, Physical
Saeed Mehri, Trond S. Ingebrigtsen, Jeppe C. Dyre
Summary: This study investigates physical aging through computer simulations of a 2:1 Kob-Andersen binary Lennard-Jones mixture. Despite significantly larger temperature jumps being studied, the four quantities monitored conform to a single-parameter aging scenario derived from experiments. The relaxing parts of these quantities are almost identical for all temperature jumps, confirming a common material time for aging.
JOURNAL OF CHEMICAL PHYSICS
(2021)
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
Biochemistry & Molecular Biology
Rhuiago Mendes de Oliveira, Luiz Guilherme Machado de Macedo, Thiago Ferreira da Cunha, Fernando Pirani, Ricardo Gargano
Summary: The Lennard-Jones (LJ) and Improved Lennard-Jones (ILJ) potential models have been compared on accurate CCSD(T)/CBS electronic energies, with ILJ showing better agreement with experimental data. The CCSD(T)/CBS energies were used to determine the beta parameter of the ILJ form and to analyze the instability of He-Ne and He-Ar molecules at high temperatures.
