Molecular dynamics simulation study of a polymer droplet transport over an array of spherical nanoparticlesLiquid-solid interfacesMolecular dynamics simulationsWettingContact angleSuperhydrophobic surfacesThe dynamic behavior of a partially wetting polymer droplet driven over a nanostructured interface is studied ...
Crystalline polysaccharides, which are abundant in nature, can be transformed into highly functional materials. However, the molecular basis for the formation of higher-order structures remains incompletely understood. Computer simulation is an advanced tool for modeling macromolecular structures, with atomist...
Molecular dynamic simulation of thermal nanoimprint lithographic (T-NIL) process has been performed to study the effect of the polymer molecular size on polymer flow for various mold cavity geometries. First, simulations of T-NIL process with several temperature settings were performed to determine ...
We divided the F2314 simulation box into 49 bins Conclusion The interface structure and properties of TATB-F2314 under quasi-static and dynamic uniaxial tensile tests are investigated using molecular dynamics simulations. First, an intermixing phase is observed at TATB-F2341 interface, which is ...
A rather long simulation of duration 10 s is performed on a polyethylene-like simple polymer model containing either oxygen molecules or helium atoms as a diffusant. Dynamic properties evaluated for these diffusants are the mean-square displacement, the van Hove self correlation function, and the ...
Polymer electrolytes are promising candidates for the next generation lithium-ion battery technology. Large scale screening of polymer electrolytes is hindered by the significant cost of molecular dynamics (MD) simulation in amorphous systems: the amorph
1999 Simulation of a single polymer chain in solution by combining lattice Boltzmann and molecular dynamics. J. Chem. Phys. 111, 8225-8239. (doi:10.1063/ 1.480156)P. Ahlrichs, B. Dunweg, Simulation of a Single Polymer Chain in Solution by Combining Lattice Boltzmann and Molecular Dynamics, ...
Tgis the lowest from atom translational mobility, while it is the highest from the dynamic heterogeneity. In addition,Tgcan be more clearly distinguished from the dynamic heterogeneity; however, the conformational transition rate seems to be not very sensitive to the C60weight fraction compared with ...
In this study, the adsorption of hydrolyzed-polyacrylamide on the carbonate surface was investigated by molecular dynamic simulation considering a simple Young model based on the surface tensions of each phase to calculate the water contact angle and then continued by an experimental procedure after ...
There have been some studies on polymer surfaces using the atomistic models by molecular dynamic simulation [28], [29], [30], and self-consistent field theories [31], [32]. Nevertheless, simulations of atomistic models are practically applicable to relatively small molecules as polymeric materials...