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The compression of a single -layer graphene sheet in the “zigzag” and “armchair” directions has been investigated using the molecular dynamics method. The distributions of the xy and yx stress ...
and improve model developments. Benefiting from a detailed study of a single ion embedded in an electron plasma, the challenging two- component ion–electron molecular dynamics simulations are proved accurate ...
The aggregation phenomenon of lubricant oxidation products, fatty acids, fatty alcohols, aliphatic aldehydes and aliphatic ketones in base oil, was probed by molecular dynamics (MD) simulation ...
The central question in evaluating almost any result from a molecular dynamics simulation is whether the calculation has converged. Unfortunately, assessing the ergodicity of a single trajectory ...
and is not replicated completely. We performed molecular dynamics (MD) simulations of telomeric single -stranded DNA (ssDNA) and protection of telomere 1 (POT1) for 100 ns. We calculated the distance between Cα (POT1 ...
of work on pristine CNTs. This article analyzes the effect of carboxylic (COOH), ester (COOCH3), silane (COSiCH3), and vinyl (CH = CH2) groups attached on the surface of single -walled carbon nanotube (SWCNT ...
of a single crystal mineral due to its small size. In recent years, molecular dynamics (MD) simulations are widely used to address a series of scientific issues including creep mechanism from atomic level ...
by molecular dynamics simulation 1 1 2 1 Chao Liu , De-Zheng Jiang , Shun-An Wei , Jin-Bao Huang 1 2 College of Power Engineering, Chongqing University, Chongqing 400044, China; College of Chemistry and Chemical ...
a complex relaxation dynamics with two coupled primary α processes, initially ascribed to the in-plane and out-of-plane components of the molecular dipole. In this work, we perform a series of molecular ...
of heterogeneous nuclear ribonucleoprotein A1 (hnRNPA1), using coarse-grained implicit solvent molecular dynamics simulations . We systematically analyze how these properties are affected by the number of aromatic ...
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