Lecture 10: Non Equilibrium MDThe results of laboratory experiments with miniature social situations are described. The effects of the reward structure on group behavior in situations in which cooperation was required for succes...
Its very necessary to study whether such large force added in non-equilibrium MD simulation will affect the simulation results. The present paper carried out the comparative studies on the simulation results of gas flow in nanopores by non-equilibrium and equilibrium MD. The gas number density ...
The hexagonal string phase appears approximately at a value of half shear thinning for the MD system, whereas the BD liquid manifests the string phase only at much higher equivalent shear rates at the onset of the second Newtonian plateau. These differences are explained in terms of the more ...
The shear viscosity of n-butane has been computed by the method of molecular dynamics (MD), by both the Green-Kubo technique and a non-equilibrium method employing a weak fictitious external field inducing a symmetric velocity gradient (pure deformational flow). In this last case, non-...
Corrigendum to ‘Estimation of the ligand-binding free energy of checkpoint kinase 1 via non-equilibrium MD simulations’ Journal of Molecular Graphics and Modelling, Volume 103, March 2021, Pages 107805 Nguyen Thi Mai, Ngo Thi Lan, Thien Y Vu, Phuong Thi Mai Duong, Nguyen Thanh Tung, Huong...
1011 K s−1,1012 K s−1,1013 K s−1, and instant quench (more MD data are shown inSupplementary Fig. 3). Yellow curve is the extracted equilibrium line from MD data. To reproduce the equilibrium line through equation (7), the expectedWandμshould have the forms of...
Equilibrium and non-equilibrium molecular-dynamics (MD) simulations have been performed to investigate thermal-driven break-up of planar propane-hydrate interfaces in contact with liquid water over the 260-320 K range. Two types of hydrate-surface water-lattice molecular termination were adopted, at ...
-exponential kinetic behaviours. Although the interpretation can be assisted by density functional theory (DFT), time-dependent DFT and molecular dynamics (MD) simulations3, the current understanding of the process needs to be refined down to the molecular level before descriptive and predictive models...
MD Yang,MD Lin,YH Lin,... - 《Applied Thermal Engineering》 被引量: 17发表: 2017年 Automatic detection of ultrasonic Doppler signal episodes resulting from fetal breathing movements A method for automatic detection of fetal breathing movements has been proposed, based on the time-frequency structu...
用微波蒸馏(MD)-固相微萃取装置(SPME)提取鳙鱼鱼肉中的挥发性成分,利用气相色谱-质谱联用仪(GC-MS)对气味化合物成分进行了定性分析,同时利用嗅觉检测器鉴别了部分挥发性物质的气味特征。 2. A method for the determination of 12 organophosphorus pesticide residues(OPs) in red wine by fiber solid phase micro...