With a wide range of applications, from energy and environmental engineering, such as in
gas separations and water purification, to biomedical engineering and packaging, glassy …

Molecular modeling and simulations are invaluable tools for the polymer science and
engineering community. These computational approaches enable predictions and provide …

This review discusses multiscale modeling and simulations of macromolecules and
macromolecular systems in the context of two specific examples. In the first, recent attempts …

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 …

An optimized molecular potential model for carbon dioxide is presented in this paper.
Utilizing the established techniques of molecular-dynamics and histogram reweighting …

We have used a realistic model for double-stranded DNA and Monte Carlo simulations to
compute the extension (mean span) of a DNA molecule confined in a nanochannel over the …

Fully stretched DNA molecules are becoming a fundamental component of new systems for
comprehensive genome analysis. Among a number of approaches for elongating DNA …

An understanding of the phase behavior of hydrocarbons is important in the petroleum
reservoir simulation. However, fluid phase behavior in a shale reservoir is substantially …

In recent years, the phase behavior of hydrocarbons in shale reservoirs has received
significant attention. One of the main complexities in modeling the phase behavior in shale …

In 1953, Metropolis et al. 1 introduced an ingenious stochastic method for sampling points in
a multidimensional space, according to a prescribed probability distribution defined on that …