Establishment of the coarse grained parameters for epoxy-copper interfacial separation

Atomistic coarse grained parameters were calculated from a non-equilibrium molecular dynamics simulation of the separation of an epoxy-copper interface. The methodology to determine the interaction energy and the equilibrium distance between the interfacial materials at a minimum energy is established. The traction-displacement relations of the...

Molecular modeling of temperature dependence of solubility parameters for amorphous polymers

A molecular modeling strategy is proposed to describe the temperature (T) dependence of solubility parameter (?) for the amorphous polymers which exhibit glass-rubber transition behavior. The commercial forcefield “COMPASS” is used to support the atomistic simulations of the polymer. The temperature dependence behavior of ? for the polymer is...

Evaluation and selection of sensing materials for carbon dioxide (CO2) sensor by molecular modeling

We report a molecular modeling study to evaluate and select conducting polymers (CPs) as the sensing materials of carbon dioxide (CO2) sensor. The interaction between polymer and gas and the adsorption of the gas molecules in the polymer matrix are investigated. Polymers considered for this work include emeraldine base polyaniline (EB–PANI) and...

Forcefields based molecular modeling on the mechanical and physical properties of emeraldine base polyaniline

Molecular dynamics (MD) and molecular mechanical (MM) analysis are carried out to provide reliable and accurate model for emeraldine base polyaniline. This study validate the forcefields and model with the physical and mechanical properties of the polyaniline. The temperature effects on non-bond energy, potential energy and solubility parameter...