Simultaneous uniaxial extensional deformation and cylindrical confinement of block copolymers using non-equilibrium molecular dynamics

Soft Matter ◽  
2018 ◽  
Vol 14 (8) ◽  
pp. 1389-1396 ◽  
Author(s):  
George L. Shebert ◽  
Yong Lak Joo
Keyword(s):  
Molecular Dynamics ◽  
Block Copolymers ◽  
Coarse Grained ◽  
Nonequilibrium Molecular Dynamics ◽  
Combined Effects ◽  
Extensional Deformation ◽  
Non Equilibrium Molecular Dynamics ◽  
Symmetric Block ◽  
Non Equilibrium

Using coarse-grained nonequilibrium molecular dynamics, symmetric block copolymers are simulated under the combined effects of cylindrical confinement and uniaxial extensional deformation.

Coarse-grained simulation of the self-assembly of lipid vesicles concomitantly with novel block copolymers with multiple tails

Soft Matter ◽  
2021 ◽  
Author(s):  
Alexander Kantardjiev
Keyword(s):  
Molecular Dynamics ◽  
Block Copolymers ◽  
Self Assembly ◽  
Lipid Vesicles ◽  
The Self ◽  
Coarse Grained ◽  
Copolymer Concentration ◽  
Copolymer Structure ◽  
Coarse Grained Molecular Dynamics

We carried out a series of coarse-grained molecular dynamics liposome-copolymer simulations with varying extent of copolymer concentration in an attempt to understand the effect of copolymer structure and concentration on vesicle self-assembly and stability.

A Theoretical Study of the Temperature Gradient Effect on the Soret Coefficient in n-Pentane/n-Decane Mixtures Using Non-Equilibrium Molecular Dynamics

2020 ◽  
Vol 45 (4) ◽  
pp. 319-332
Author(s):  
Xiaoyu Chen ◽  
Ruquan Liang ◽  
Yong Wang ◽  
Ziqi Xia ◽  
Lichun Wu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Temperature Gradient ◽  
Thermal Gradient ◽  
Linear Response ◽  
Theoretical Study ◽  
Soret Coefficient ◽  
Thermal Gradients ◽  
Gradient Effect ◽  
Non Equilibrium Molecular Dynamics ◽  
Non Equilibrium

AbstractThe effect of the temperature gradient on the Soret coefficient in n-pentane/n-decane (n-C5/n-C10) mixtures was investigated using non-equilibrium molecular dynamics (NEMD) with the heat exchange (eHEX) algorithm. n-Pentane/n-decane mixtures with three different compositions (0.25, 0.5, and 0.75 mole fractions, respectively) and the TraPPE-UA force field were used in computing the Soret coefficient ({S_{T}}) at 300 K and 1 atm. Added/removed heat quantities (ΔQ) of 0.002, 0.004, 0.006, 0.008, and 0.01 kcal/mol were employed in eHEX processes in order to study the effect of different thermal gradients on the Soret coefficient. Moreover, a phenomenological description was applied to discuss the mechanism of this effect. Present results show that the Soret coefficient values firstly fluctuate violently and then become increasingly stable with increasing ΔQ (especially in the mixture with a mole fraction of 0.75), which means that ΔQ has a smaller effect on the Soret coefficient when the temperature gradient is higher than a certain thermal gradient. Thus, a high temperature gradient is recommended for calculating the Soret coefficient under the conditions that a linear response and constant phase are ensured in the system. In addition, the simulated Soret coefficient obtained at the highest ΔQ within three different compositions is in great agreement with experimental data.

scholarly journals NON-EQUILIBRIUM MOLECULAR DYNAMICS USED TO OBTAIN SORET COEFFICIENTS OF BINARY HYDROCARBON MIXTURES

2015 ◽  
Vol 32 (3) ◽  
pp. 683-698 ◽  
Author(s):  
F. A. Furtado ◽  
◽  
A. J. Silveira ◽  
C. R. A. Abreu ◽  
F. W. Tavares ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrocarbon Mixtures ◽  
Non Equilibrium Molecular Dynamics ◽  
Non Equilibrium

A steady-state non-equilibrium molecular dynamics approach for the study of evaporation processes

2013 ◽  
Vol 139 (13) ◽  
pp. 134701 ◽  
Author(s):  
Jianguo Zhang ◽  
Florian Müller-Plathe ◽  
Méziane Yahia-Ouahmed ◽  
Frédéric Leroy
Keyword(s):  
Molecular Dynamics ◽  
Steady State ◽  
Non Equilibrium Molecular Dynamics ◽  
Non Equilibrium

Non-equilibrium molecular dynamics simulations of the spallation in Ni: Effect of vacancies

2017 ◽  
Vol 137 ◽  
pp. 273-281 ◽  
Author(s):  
Tian Qiu ◽  
Yongnan Xiong ◽  
Shifang Xiao ◽  
Xiaofan Li ◽  
Wangyu Hu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
Non Equilibrium
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