Results 91 to 100 of about 1,994,057 (402)
Advanced Engineering Materials, EarlyView.This article provides a comprehensive overview of fundamentals and recent advances of transparent thin‐film surface acoustic wave technologies on glass substrates for monitoring and prevention/elimination of fog, ice, and frost. Fogging, icing, or frosting on optical lenses, optics/photonics, windshields, vehicle/airplane windows, and solar panel ...
Hui Ling Ong +11 more
wiley +1 more source
Damage production in atomic displacement cascades in beryllium
Nuclear Materials and Energy, 2016 The paper presents the results of a molecular dynamics simulation of cascade damage production in beryllium caused by self-ion recoils in the energy range of 0.5–3keV.
V.A. Borodin, P.V. Vladimirov
doaj +1 more source
A Thermostat for Molecular Dynamics of Complex Fluids [PDF]
arXiv, 2006 A thermostat of the Nose-Hoover type, based on relative velocities and a local definition of the temperature, is presented. The thermostat is momentum-conserving and Galilean-invariant, which should make it suitable for use in Dissipative Particle Dynamics simulations, as well as nonequilibrium molecular dynamics simulations.
arxiv
Nonequilibrium molecular dynamics simulation of rapid directional solidification
, 2000 We present the results of non-equilibrium molecular dynamics simulations for the growth of a solid binary alloy from its liquid phase. The regime of high pulling velocities, $V$, for which there is a progressive transition from solute segregation to ...
A. A. Wheeler +25 more
core +2 more sources
Advanced Engineering Materials, EarlyView.Molecular dynamics simulations are advancing the study of ribonucleic acid (RNA) and RNA‐conjugated molecules. These developments include improvements in force fields, long‐timescale dynamics, and coarse‐grained models, addressing limitations and refining methods.
Kanchan Yadav, Iksoo Jang, Jong Bum Lee
wiley +1 more source
Molecular Dynamics Simulation of Biomolecular Systems
CHIMIA, 2001 The group for computer-aided chemistry at the ETH Zürich focuses its research on the development of methodology to simulate the behavior of biomolecular systems and the use of simulation techniques to analyze and understand biomolecular ...
Wilfred van Gunsteren +14 more
doaj
Validation of molecular dynamics simulation [PDF]
The Journal of Chemical Physics, 1998 How the results obtained by computer simulation of molecular systems can be validated is considered. The overall quality of the simulated properties of a molecular system will depend on (i) the quality of the theory or model, (ii) the accuracy of the interatomic interaction function or force field, (iii) the degree of sampling, statistics and ...
van Gunsteren, Wilfred F., Mark, Alan E.
openaire +2 more sources
Beyond Order: Perspectives on Leveraging Machine Learning for Disordered Materials
Advanced Engineering Materials, EarlyView.This article explores how machine learning (ML) revolutionizes the study and design of disordered materials by uncovering hidden patterns, predicting properties, and optimizing multiscale structures. It highlights key advancements, including generative models, graph neural networks, and hybrid ML‐physics methods, addressing challenges like data ...
Hamidreza Yazdani Sarvestani +4 more
wiley +1 more source
Atomic dynamics of alumina melt: A molecular dynamics simulation study
Condensed Matter Physics, 2008 The atomic dynamics of Al2O3 melt are studied by molecular dynamics simulation. The particle interactions are described by an advanced ionic interaction model that includes polarization effects and ionic shape deformations.
S.Jahn, P.A.Madden
doaj +1 more source
OpenMM 7: Rapid development of high performance algorithms for molecular dynamics
bioRxiv, 2016 OpenMM is a molecular dynamics simulation toolkit with a unique focus on extensibility. It allows users to easily add new features, including forces with novel functional forms, new integration algorithms, and new simulation protocols.
P. Eastman +12 more
semanticscholar +1 more source