In molecular dynamics (MD) simulation, the crystallization behavior of a polymer nanoglobule was studied as a function of temperature. The crystallinity in the nanoglobule was determined by using the site order parameter method [Macromolecules, 2008, 41: 6733]. The isothermal crystallization kinetics was determined at different temperatures and the rate of crystallization, K-c, and the Avrami exponents, n, were determined as a function of temperature. The typical bell-shape curve of the crystallization rate vs. temperature was observed to be asymmetric and very different from the symmetric bell-shaped behavior seen in bulk crystallization. This can be attributed to a lower chain diffusion activation free energy near the surface of the nanog...
Crystallization of semicrystalline polymers under flow affects the properties of the final products ...
Crystallization of semicrystalline polymers under flow affects the properties of the final products ...
International audienceWe have perform coarse-grained molecular dynamics simulations to study the iso...
Large scale molecular dynamics simulations were carried out to study the kinetics of polymer melt cr...
Large scale molecular dynamics simulations were carried out to study the kinetics of polymer melt cr...
Large scale molecular dynamics simulations of bulk melts of polar (poly(vinylidene fluoride) (pVDF))...
Thesis: Ph. D., Massachusetts Institute of Technology, Department of Chemical Engineering, 2017.Cata...
We have investigated the molecular mechanisms of primordial stages of polymer crystallization from s...
Using a realistic united-atom force field, molecular dynamics simulations were performed to study ho...
peer reviewedWe have performed molecular dynamics simulations to study the mechanism of crystallizat...
We carried out molecular dynamics simulations to study the crystallization of long polymers in a con...
We have performed molecular dynamics simulations to study the mechanism of crystallization from an u...
We carried out molecular dynamics simulations to study the crystallization of long polymers in a con...
This document contains two projects that use computer simulations as a powerful research tool to stu...
In this work, we have studied crystallization in short polymer chains using molec-ular dynamics simu...
Crystallization of semicrystalline polymers under flow affects the properties of the final products ...
Crystallization of semicrystalline polymers under flow affects the properties of the final products ...
International audienceWe have perform coarse-grained molecular dynamics simulations to study the iso...
Large scale molecular dynamics simulations were carried out to study the kinetics of polymer melt cr...
Large scale molecular dynamics simulations were carried out to study the kinetics of polymer melt cr...
Large scale molecular dynamics simulations of bulk melts of polar (poly(vinylidene fluoride) (pVDF))...
Thesis: Ph. D., Massachusetts Institute of Technology, Department of Chemical Engineering, 2017.Cata...
We have investigated the molecular mechanisms of primordial stages of polymer crystallization from s...
Using a realistic united-atom force field, molecular dynamics simulations were performed to study ho...
peer reviewedWe have performed molecular dynamics simulations to study the mechanism of crystallizat...
We carried out molecular dynamics simulations to study the crystallization of long polymers in a con...
We have performed molecular dynamics simulations to study the mechanism of crystallization from an u...
We carried out molecular dynamics simulations to study the crystallization of long polymers in a con...
This document contains two projects that use computer simulations as a powerful research tool to stu...
In this work, we have studied crystallization in short polymer chains using molec-ular dynamics simu...
Crystallization of semicrystalline polymers under flow affects the properties of the final products ...
Crystallization of semicrystalline polymers under flow affects the properties of the final products ...
International audienceWe have perform coarse-grained molecular dynamics simulations to study the iso...