Simulation study on the subdiffusion of polymer chains in crowded environments containing nanoparticles

2021 ◽  
Author(s):  
Rong-Xing Lu ◽  
Jian-Hua Huang ◽  
Meng-Bo Luo
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Simulation Study ◽  
Polymer Chains ◽  
Dynamics Simulations ◽  
Crowded Environments

Polymer chains in crowded environments often show subdiffusive behavior. We adopt molecular dynamics simulations to study the conditions for the subdiffusion of polymer chains in crowded environments containing randomly distributed,...

scholarly journals Insight into the origin of SARS-CoV-2 through structural analysis of receptor recognition: a molecular simulation study

RSC Advances ◽  
2021 ◽  
Vol 11 (15) ◽  
pp. 8718-8729
Author(s):  
Jixue Sun ◽  
Meijiang Liu ◽  
Na Yang
Keyword(s):  
Molecular Dynamics ◽  
Structural Analysis ◽  
Molecular Dynamics Simulations ◽  
Molecular Simulation ◽  
Simulation Study ◽  
Receptor Recognition ◽  
Dynamics Simulations ◽  
Insight Into

The origin of SARS-CoV-2 through structural analysis of receptor recognition was investigated by molecular dynamics simulations.

Tight-Binding Molecular Dynamics Study of Liquid and Amorphous Carbon

1992 ◽  
Vol 291 ◽  
Author(s):  
C. Z. Wang ◽  
K. M. Ho ◽  
C. T. Chan
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Amorphous Carbon ◽  
Simulation Study ◽  
Tight Binding ◽  
Sufficient Accuracy ◽  
Complex Carbon ◽  
Dynamics Simulations

ABSTRACTTight-binding molecular-dynamics simulations are performed to study the structure of liquid and amorphous carbon. Comparisons of our results with ab initiomolecular dynamics (Car-Parrinello) results and experimental data show that the scheme has sufficient accuracy and efficiency for realistic simulation study of the structural properties of complex carbon systems.

Influence of the size and charge of gold nanoclusters on complexation with siRNA: a molecular dynamics simulation study

2015 ◽  
Vol 17 (45) ◽  
pp. 30307-30317 ◽  
Author(s):  
Sathish Kumar Mudedla ◽  
Ettayapuram Ramaprasad Azhagiya Singam ◽  
Kanagasabai Balamurugan ◽  
Venkatesan Subramanian
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Simulation Study ◽  
Gold Nanoclusters ◽  
Dynamics Simulation ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations ◽  
Positively Charged

The complexation of siRNA with positively charged gold nanoclusters has been studied using classical molecular dynamics simulations.

scholarly journals Formation mechanism of bound rubber in elastomer nanocomposites: a molecular dynamics simulation study

RSC Advances ◽  
2018 ◽  
Vol 8 (23) ◽  
pp. 13008-13017 ◽  
Author(s):  
Jun Liu ◽  
Haixiao Wan ◽  
Huanhuan Zhou ◽  
Yancong Feng ◽  
Liqun Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Formation Mechanism ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Bound Rubber ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

The formation mechanism of the bound rubber in elastomer nanocomposites using the coarse-grained molecular-dynamics simulations.

Solvation of cholesterol in different solvents: a molecular dynamics simulation study

2020 ◽  
Vol 22 (3) ◽  
pp. 1154-1167 ◽  
Author(s):  
Khair Bux ◽  
Syed Tarique Moin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dimethyl Sulfoxide ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Dynamical Properties ◽  
Dynamics Simulations

Molecular dynamics simulations were applied to an isolated cholesterol immersed in four different solvents of varying polarity, such as water, methanol, dimethyl sulfoxide and benzene, to gain insights into the structural and dynamical properties.

scholarly journals Interface Characteristics of Neat Melts and Binary Mixtures of Polyethylenes from Atomistic Molecular Dynamics Simulations

Polymers ◽  
2020 ◽  
Vol 12 (5) ◽  
pp. 1059
Author(s):  
Sanghun Lee ◽  
Curtis W. Frank ◽  
Do Y. Yoon
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Molecular Dynamics Simulations ◽  
Binary Mixtures ◽  
Surface Segregation ◽  
Surface Region ◽  
Polymer Chains ◽  
Methyl Groups ◽  
Free Standing ◽  
Dynamics Simulations

Molecular dynamics simulations of free-standing thin films of neat melts of polyethylene (PE) chains up to C150H302 and their binary mixtures with n-C13H28 are performed employing a united atom model. We estimate the surface tension values of PE melts from the atomic virial tensor over a range of temperatures, which are in good agreement with experimental results. Compared with short n-alkane systems, there is an enhanced surface segregation of methyl chain ends in longer PE chains. Moreover, the methyl groups become more segregated in the surface region with decreasing temperature, leading to the conclusion that the surface-segregation of methyl chain ends mainly arises from the enthalpic origin attributed to the lower cohesive energy density of terminal methyl groups. In the mixtures of two different chain lengths, the shorter chains are more likely to be found in the surface region, and this molecular segregation in moderately asymmetric mixtures in the chain length (C13H28 + C44H90) is dominated by the enthalpic effect of methyl chain ends. Such molecular segregation is further enhanced and dominated by the entropic effect of conformational constraints in the surface for the highly asymmetric mixtures containing long polymer chains (C13H28 + C150H3020). The estimated surface tension values of the mixtures are consistent with the observed molecular segregation characteristics. Despite this molecular segregation, the normalized density of methyl chain ends of the longer chain is more strongly enhanced, as compared with the all-segment density of the longer chain itself, in the surface region of melt mixtures. In addition, the molecular segregation results in higher order parameter of the shorter-chain segments at the surface and deeper persistence of surface-induced segmental order into the film for the longer chains, as compared with those in neat melt films.

Simulation study on the structural and dynamic properties of ethanol confined in nanochannels

2020 ◽  
Vol 44 (29) ◽  
pp. 12595-12602
Author(s):  
Xiuting Chen ◽  
Jianzhuo Zhu ◽  
Chao Xu ◽  
Qiuming Peng ◽  
Xingyuan Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Simulation Study ◽  
Dynamic Properties ◽  
Dynamics Simulations

The structural and dynamic properties of ethanol molecules in nanochannels of various diameters have been studied using molecular dynamics simulations.

Molecular insight into the Mullins effect: irreversible disentanglement of polymer chains revealed by molecular dynamics simulations

2017 ◽  
Vol 19 (29) ◽  
pp. 19468-19477 ◽  
Author(s):  
Chi Ma ◽  
Tuo Ji ◽  
Christopher G. Robertson ◽  
R. Rajeshbabu ◽  
Jiahua Zhu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Model ◽  
Polymer Chains ◽  
Mullins Effect ◽  
Key Characteristics ◽  
Dynamics Simulations ◽  
First Time ◽  
Insight Into

For the first time, the key characteristics associated with the Mullins effect are captured by a molecular model.

Molecular dynamics simulation study of various zeolitic imidazolate framework structures

2016 ◽  
Vol 45 (10) ◽  
pp. 4289-4302 ◽  
Author(s):  
Min Gao ◽  
Alston J. Misquitta ◽  
Leila H. N. Rimmer ◽  
Martin T. Dove
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Simulation Study ◽  
Lattice Dynamics ◽  
Dynamics Simulation ◽  
Zeolitic Imidazolate Framework ◽  
Dynamics Simulations

We report the results of a series of molecular dynamics simulations on a number of zinc zeolitic imidazolate framework (ZIF) structures together with some lattice dynamics calculations on ZIF-4, providing information about the flexibilities of these structures.

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