scholarly journals Bridging the gap between molecular dynamics and hydrodynamics in nanoscale Brownian motions

Soft Matter ◽  
2019 ◽  
Vol 15 (21) ◽  
pp. 4380-4390 ◽  
Author(s):  
Keisuke Mizuta ◽  
Yoshiki Ishii ◽  
Kang Kim ◽  
Nobuyuki Matubayasi
Keyword(s):  
Molecular Dynamics ◽  
Brownian Motion ◽  
Molecular Dynamics Simulations ◽  
Molecular Interactions ◽  
Hydrodynamic Behavior ◽  
Brownian Motions ◽  
Dynamics Simulations

Through molecular dynamics simulations, we examined the hydrodynamic behavior of the Brownian motion of fullerene particles based on molecular interactions.

Enhanced Thermal Conductivity of Nanofluids Diagnosis by Molecular Dynamics Simulations

2008 ◽  
Vol 8 (7) ◽  
pp. 3710-3718 ◽  
Author(s):  
Kuo-Liang Teng ◽  
Pai-Yi Hsiao ◽  
Shih-Wei Hung ◽  
Ching-Chang Chieng ◽  
Ming-Shen Liu ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Brownian Motion ◽  
Molecular Dynamics Simulations ◽  
Intermolecular Interactions ◽  
Layer Structure ◽  
Particle Interactions ◽  
Fundamental Physics ◽  
Dynamics Simulations ◽  
Enhanced Thermal Conductivity

Molecular Dynamics simulations are performed to calculate the thermal conductivity of nanofluids, and to understand the fundamental physics of the enhancement of thermal conductivity observed in experiments. Based on the analysis, intermolecular interactions between copper–copper atoms, layer structure surrounding nanoparticles, convection effect induced by the Brownian motion of copper atoms, as well as particle–particle interactions are identified and confirmed on the enhancement using Green-Kubo method in thermal conductivity.

Molecular Dynamics Simulations of Interactions at the Interface Between Functionalized Carbon Nanofibers and Polymer Resins

2006 ◽  
Author(s):  
J. Gou ◽  
K. Anumakonda
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Functional Groups ◽  
Carbon Nanofibers ◽  
Molecular Interactions ◽  
High Performance ◽  
Cost Effective ◽  
Surface Functional Groups ◽  
Chemical Functionalization ◽  
Dynamics Simulations

The discovery of vapor grown carbon nanofibers has created a significant opportunity to develop high performance and cost-effective nanocomposite materials. However, significant challenges in the development of such composite materials lie in the poor dispersion of carbon nanofibers into polymer resins and the weak interfacial bonding between carbon nanofibers and polymer resins. These critical issues have to be addressed by chemical functionalization of carbon nanofibers. Understanding molecular interactions between functionalized carbon nanofibers and polymer resins is a crucial step towards their potential use in nanocomposites. In this work, the effects of surface functional groups on the molecular interactions between carbon nanofibers and polymer resins have been studied by using molecular dynamics simulations. It was found that chemical functionalization of vapor grown carbon nanofibers increased the amount of surface functional groups which disturbed the original smooth graphitic planes of carbon nanofibers. The functionalization of vapor grown carbon nanofibers decreased the amount of π-bonds on the nanofiber surface, which resulted in the weaker interaction with polymer resins. The simulation results provided fundamental information for the rational functionalization of vapor grown carbon nanofibers to manipulate their nanoscale properties in a predicative manner.

scholarly journals Investigation of the properties of nanographene in polymer nanocomposites through molecular simulations: dynamics and anisotropic Brownian motion

2019 ◽  
Vol 21 (43) ◽  
pp. 23843-23854 ◽  
Author(s):  
Anastassia N. Rissanou ◽  
Petra Bačová ◽  
Vagelis Harmandaris
Keyword(s):  
Molecular Dynamics ◽  
Brownian Motion ◽  
Molecular Dynamics Simulations ◽  
Polymer Nanocomposites ◽  
Dynamical Behavior ◽  
Molecular Simulations ◽  
Polymer Matrices ◽  
Dynamics Simulations

The dynamical behavior of nanographene sheets dispersed in polymer matrices is investigated through united-atom molecular dynamics simulations.

Insights into molecular interactions between CaM and its inhibitors from molecular dynamics simulations and experimental data

2015 ◽  
Vol 34 (1) ◽  
pp. 78-91 ◽  
Author(s):  
Martin González-Andrade ◽  
Rogelio Rodríguez-Sotres ◽  
Abraham Madariaga-Mazón ◽  
José Rivera-Chávez ◽  
Rachel Mata ◽  
...  
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Interactions ◽  
Dynamics Simulations
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