Modeling Amorphous Microporous Polymers for CO2 Capture and Separations
This review concentrates on the advances of atomistic molecular simulations to design and
evaluate amorphous microporous polymeric materials for CO2 capture and separations. A …
evaluate amorphous microporous polymeric materials for CO2 capture and separations. A …
Bridging the gap between atomistic and coarse-grained models of polymers: Status and perspectives
J Baschnagel, K Binder, P Doruker, AA Gusev… - Viscoelasticity, atomistic …, 2000 - Springer
Recent developments that increase the time and distance scales accessible in the
simulations of specific polymers are reviewed. Several different techniques are similar in that …
simulations of specific polymers are reviewed. Several different techniques are similar in that …
Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes
A new set of united-atom Lennard-Jones interaction parameters for n-alkanes is proposed
from fitting to critical temperatures and saturated liquid densities. Configurational-bias Monte …
from fitting to critical temperatures and saturated liquid densities. Configurational-bias Monte …
On the inner workings of Monte Carlo codes
We review state-of-the-art Monte Carlo (MC) techniques for computing fluid coexistence
properties (Gibbs simulations) and adsorption simulations in nanoporous materials such as …
properties (Gibbs simulations) and adsorption simulations in nanoporous materials such as …
Transition path sampling and the calculation of rate constants
We have developed a method to study transition pathways for rare events in complex
systems. The method can be used to determine rate constants for transitions between stable …
systems. The method can be used to determine rate constants for transitions between stable …
Novel configurational-bias Monte Carlo method for branched molecules. Transferable potentials for phase equilibria. 2. United-atom description of branched alkanes
A new generalization of the configurational-bias Monte Carlo method is presented which
avoids the problems inherent in a Boltzmann rejection scheme for sequentially generating …
avoids the problems inherent in a Boltzmann rejection scheme for sequentially generating …
Monte Carlo calculations for alcohols and their mixtures with alkanes. Transferable potentials for phase equilibria. 5. United-atom description of primary, secondary …
The transferable potentials for phase equilibria-united atom (TraPPE-UA) force field for
hydrocarbons is extended to primary, secondary, and tertiary alcohols by introducing the …
hydrocarbons is extended to primary, secondary, and tertiary alcohols by introducing the …
Transferable potentials for phase equilibria. 4. United-atom description of linear and branched alkenes and alkylbenzenes
The Transferable Potentials for Phase Equilibria-United Atom (TraPPE-UA) force field for
hydrocarbons is extended to alkenes and alkylbenzenes by introducing the following …
hydrocarbons is extended to alkenes and alkylbenzenes by introducing the following …
Equilibration of long chain polymer melts in computer simulations
Several methods for preparing well equilibrated melts of long chains polymers are studied.
We show that the standard method in which one starts with an ensemble of chains with the …
We show that the standard method in which one starts with an ensemble of chains with the …
Transition path sampling
In this chapter we present the foundations and methodology of transition path sampling
comprehensively, including details important for its implementation. We first discuss the …
comprehensively, including details important for its implementation. We first discuss the …