Results 241 to 250 of about 6,542,741 (296)

Effects of aggregate mineral surface anisotropy on asphalt-aggregate interfacial bonding using molecular dynamics (MD) simulation

Construction and Building Materials, 2019
The effects of aggregate mineral surface anisotropy on asphalt-aggregate interfacial bonding have not been studied so far. This paper presents a research that applied molecular dynamics (MD) simulation to investigate these effects.
L. Chu, Lei Luo, T. Fwa
semanticscholar   +1 more source

CONSTANT PRESSURE MD SIMULATION METHOD

Molecular Crystals and Liquid Crystals, 2004
By introducing an anisotropic factor in the cell dynamics of constant pressure molecular dynamics simulations, we dramatically reduce the artifacts related to cell shapes and overcome the difficulties of simulating anisotropic molecules under hydrostatic pressure.
K. M. Aoki, M. Yoneya, H. Yokoyama
openaire   +1 more source

MD simulation of beam ordering

Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, 2004
A molecular dynamics simulation code using a second-order symplectic integral method is presented. This code is applied to ESR experiments of 1D crystalline beam, and the simulations reproduce the sudden reduction of the momentum spread. Some conditions for obtaining 1D crystalline state are discussed.
H. Tsutsui, T. Katayama, I. Meshkov, A. Sidorin, A. Smirnov, E. Syresin, D. Möhl   +6 more
openaire   +1 more source

MD simulation of nanoporous silica

Radiation Effects and Defects in Solids, 1999
Abstract The microscopic structure of nanoporous silica is investigated using the Molecular Dynamics simulation method. Porous silica structures are produced by simulated atom aggregation and clustering. The structures are then relaxed at atmospheric pressure.
J. V. L. Beckers, S. W. De Leeuw
openaire   +1 more source

Sorption mechanism and dynamic behavior of graphene oxide as an effective adsorbent for the removal of chlorophenol based environmental-hormones: A DFT and MD simulation study

Chemical Engineering Journal, 2019
Chlorophenols are a group of environmental-hormones (EHs) which are carcinogenic, toxic and often precursors to dioxins. Increasing interest in their removal from environment has emerged as a research hotspot in recently years.
Dongli Wei, Chaofeng Zhao, A. Khan, Lu Sun, Yongfei Ji, Y. Ai, Xiangke Wang   +6 more
semanticscholar   +1 more source

A review on the mechanical and thermal properties of graphene and graphene-based polymer nanocomposites: understanding of modelling and MD simulation

Molecular Simulation, 2020
Simulation of molecular dynamics (MD) allows mimicking the systematic variation of mechanical properties beyond the capacity of experimental methods.
Amit Kumar, K. Sharma, A. Dixit
semanticscholar   +1 more source

Ethanol enhanced anionic surfactant solubility in CO2 and CO2 foam stability: MD simulation and experimental investigations

, 2020
CO2 foam has been widely scrutinized as a potential candidate in enhanced oil recovery while reducing CO2 emissions through geo-sequestration due to the high-efficiency CO2 mobility control ability.
Chao Zhang, Pingkeng Wu, Zhaomin Li, Tao Liu, Ling Zhao, D. Hu   +5 more
semanticscholar   +1 more source

Evaluating Rotational Diffusion from Protein MD Simulations

The Journal of Physical Chemistry B, 2007
It is now feasible to carry out molecular dynamics simulations of proteins in water that are long compared to the overall tumbling of the molecule. Here, we examine rotational diffusion in four small, globular proteins (ubiquitin, binase, lysozyme, and fragment B3 of protein G) with the TIP3P, TIP4P/EW, and SPC/E water models, in simulations that are 6
Vance, Wong, David A, Case
openaire   +2 more sources

Molecular insight into binding behavior of polyphenol (rutin) with beta lactoglobulin: Spectroscopic, molecular docking and MD simulation studies

Journal of Molecular Liquids, 2018
The interaction of natural polyphenolic compounds (rutin) with β-lactoglobulin (BLG) was carried out by using several optical spectroscopic (UV–visible spectroscopy, fluorescence quenching measurements, synchronous fluorescence, 3D fluorescence ...
N. A. Al-Shabib, J. M. Khan, Ajamaluddin Malik, Mohammad Alsenaidy, M. Rehman, M. Alajmi, A. Al-senaidy, F. Husain, R. H. Khan   +8 more
semanticscholar   +1 more source

Acid corrosion inhibition of ferrous and non-ferrous metal by nature friendly Ethoxycarbonylmethyltriphenylphosphonium Bromide (ECMTPB): Experimental and MD simulation evaluation

, 2020
Electrochemical techniques, using galvanostatic polarization and electrochemical impedance spectroscopy (EIS) as experimental; Quantum Chemical (QC) calculation and Molecular dynamics (MD) simulation as theoretical methods and Scanning Electron ...
M. Goyal, Hemlata Vashist, Sudershan Kumar, I. Bahadur, F. Benhiba, A. Zarrouk   +5 more
semanticscholar   +1 more source