Molecular dynamics simulation of the thermal properties of nano-scale polymer particles

Abstract

SUMMARY: Molecular dynamics simulations for nanometer scale polyethylene (PE) particles generated with up to 12000 atoms are presented to gain insight into some thermodynamic properties of ultra fine polymer powders. By computing molecular volume and total energy as a function of temperature, we obtained melting point, glass transition temperature, and heat capacity. The results of our simulations predict an interesting reduction of the melting point in comparison with the PE bulk system.

Tuning the thermal conductivity of polymers with mechanical strains

“…[20][21][22] Various studies have been carried out on the mechanical properties of polymers under mechanical strains, 23,24 the chain orientation change due to strains, 25,26 and the thermal properties of polymers ͑without strain͒. 19,[27][28][29] However, there are very few existing work studying how and why the strain could affect the thermal conductivity of polymers. The most relevant study is a simulation by Lussetti et al, 30 who calculated the thermal conductivities of stretched polymer samples in parallel and perpendicular to the stretching directions, which confirms the measured thermal-conductivity anisotropy of polymers under mechanical strain.…”

Monte Carlo Simulation of the Structures and Dynamics of Amorphous Polyethylene Nanoparticles

“…In previous work Fukui et al [4][5][6][7][8][9] have employed the atomistic MD simulation of various nanosized polymer particles composed of united atom representation of C100 chains. Most of the static and dynamic properties reported here are different from the ones described by them, and therefore a one-to-one comparison of properties is difficult.…”

Calculating the density of states for large‐scale molecular systems

“…[5] For simplicity of the PE model, we have collapsed the CH 2 , CH 3 , and CH 4 groups into a single particle (monomer) of mass m = 14.5 amu. This scheme is thoroughly reviewed in ref.…”

“…However, this may not be the best partition for approximating the integral in Eq. (3) or (5). To calculate these quantities accurately, it might be advantageous to choose a partition that is consistent with a high order quadrature rule.…”