Modified Lennard‐Jones potentials for nanoscale atoms
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26368
Abstract: A classical 6–12 Lennard‐Jones (LJ) equation has been widely used to model materials and is the potential of choice in studies when the focus is on fundamental issues. Here we report a systematic study comparing… read more here.
Keywords: distance; pet3 c60; power; lennard jones ... See more keywords
Energy Scaling and Asymptotic Properties of One-Dimensional Discrete System with Generalized Lennard-Jones (m, n) Interaction
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Nonlinear Science"
DOI: 10.1007/s00332-021-09704-6
Abstract: It is well known that elastic effects can cause surface instability. In this paper, we analyze a one-dimensional discrete system which can reveal pattern formation mechanism resembling the “step-bunching” phenomenon for epitaxial growth on vicinal… read more here.
Keywords: energy; discrete system; lennard jones; one dimensional ... See more keywords
Intermolecular potential parameters for transport property modeling of energetic organic molecules
Sign Up to like & getrecommendations! Published in 2019 at "Combustion and Flame"
DOI: 10.1016/j.combustflame.2018.11.026
Abstract: Abstract Transport properties such as coefficients of diffusion, viscosities and thermal conductivities of chemical species are required for combustion modeling of energetic materials. These can be obtained from intermolecular potential energy surfaces. Hence, we present… read more here.
Keywords: modeling energetic; intermolecular potential; energetic organic; organic molecules ... See more keywords
Simulations of cratering and sputtering from an ion track in crystalline and amorphous Lennard Jones thin films
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2016.12.001
Abstract: Abstract Impacts of swift heavy ions of different energy loss in amorphous and crystalline Lennard-Jones (LJ) thin films (2–60 nm) were simulated using classical molecular dynamics to study cratering and sputtering in model molecular thin films.… read more here.
Keywords: thin films; track; lennard jones; ion ... See more keywords
Sigma enlarging bridge function for heteronuclear Lennard-Jones diatomic solute solvated in a Lennard-Jones monatomic solvent in terms of the parameter transferability
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.137777
Abstract: Abstract We extend the sigma enlarging bridge (SEB) function proposed previously [T. Miyata et al., AIP. Adv. 9, 025310 (2019)] to a heteronuclear Lennard-Jones (LJ) diatomic solute molecule solvated in an LJ monatomic solvent, so… read more here.
Keywords: sigma enlarging; heteronuclear lennard; solute; lennard jones ... See more keywords
Molecular dynamics simulation of cavitation in a Lennard-Jones liquid at negative pressures
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.138030
Abstract: Abstract Spontaneous cavitation in a stretched Lennard-Jones liquid at temperatures above and below the triple point has been studied by the direct forward flux sampling and the seeding methods. A change in the nucleation rate… read more here.
Keywords: dynamics simulation; jones liquid; molecular dynamics; cavitation ... See more keywords
Development of Lennard-Jones and Buckingham Potentials for Lanthanoid Ions in Water.
Sign Up to like & getrecommendations! Published in 2017 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.7b00207
Abstract: New sets of Lennard-Jones and Buckingham potentials have been developed to be used in classical molecular dynamics simulations of Ln3+-containing systems for the whole lanthanoid series. The force-field parameters have been refined by directly comparing… read more here.
Keywords: water; lennard jones; ln3 ions; ions water ... See more keywords
Novel Lennard-Jones Parameters for Cysteine and Selenocysteine in the AMBER Force Field
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c01104
Abstract: Cysteine is a common amino acid with a thiol group that plays a pivotal role in a variety of scenarios in redox biochemistry. In contrast, selenocysteine, the 21st amino acid, is only present in 25… read more here.
Keywords: force field; lennard jones; cysteine selenocysteine; parameters cysteine ... See more keywords
Determining Lennard-Jones Parameters Using Multiscale Target Data through Presampling-Enhanced, Surrogate-Assisted Global Optimization
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c01231
Abstract: Force field-based models are a Newtonian mechanics approximation of reality and are inherently noisy. Coupling models from different molecular scale domains (including single, gas-phase molecules up to multimolecule, condensed phase ensembles) is difficult, which is… read more here.
Keywords: target data; surrogate assisted; jones parameters; lennard jones ... See more keywords
Chelator-Based Parameterization of the 12-6-4 Lennard-Jones Molecular Mechanics Potential for More Realistic Metal Ion–Protein Interactions
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.1c00898
Abstract: Metal ions are associated with a variety of proteins and play critical roles in a wide range of biochemical processes. There are multiple ways to study and quantify protein–metal ion interactions, including molecular dynamics simulations.… read more here.
Keywords: mechanics; lennard jones; molecular mechanics; metal ion ... See more keywords
Harnessing Deep Learning for Optimization of Lennard-Jones Parameters for the Polarizable Classical Drude Oscillator Force Field.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00115
Abstract: The outcomes of computational chemistry and biology research, including drug design, are significantly influenced by the underlying force field (FF) used in molecular simulations. While improved FF accuracy may be achieved via inclusion of explicit… read more here.
Keywords: force field; drude; lennard jones; deep learning ... See more keywords