Water transport through a two-dimensional nanoporous membrane has attracted increasing attention in recent years thanks to great demands in water purification and desalination applications. However, few studies have been reported on the microscopic mechanisms of water transport through structured nanopores, especially at the atomistic scale. Here we investigate the microstructure of water flow ...

We introduce "library-based Monte Carlo" (LBMC) simulation, which performs Boltzmann sampling of molecular systems based on precalculated statistical libraries of molecular-fragment configurations, energies, and interactions. The library for each fragment can be Boltzmann distributed and thus account for all correlations internal to the fragment. LBMC can be applied to both atomistic and coarse...

We present a comparison of the predictions of atomistic and continuum models for the sintering of pairs of near-square two-dimensional nanoclusters adsorbed on the ͑100͒ surface in fcc metal homoepitaxial systems. Mass transport underlying these processes is dominated by periphery diffusion ͑PD͒ of adatoms along the edge of the clusters. A Mullins-type continuum model for cluster evolution incorpor...

Coupled length and time scales determine the dynamic behavior of polymers and underlie their unique viscoelastic properties. To resolve the long-time dynamics it is imperative to determine which time and length scales must be correctly modeled. Here we probe the degree of coarse graining required to simultaneously retain significant atomistic details and access large length and time scales. The...

Abstract A challenging topic in surface engineering is predicting the wetting properties of soft interfaces with different liquids. However, a robust computational protocol suitable for wettability molecular precision still lacking. In this article, we propose workflow based on dynamics simulations to predict polymer surfaces and test it against experimental contact angle several polar nonpolar...

Nucleic acids are characterized by a complex hierarchical structure and a variety of interaction mechanisms with other molecules. These features suggest the need of multiscale simulation methods in order to grasp the relevant physical properties of deoxyribonucleic acid (DNA) and RNA using in silico experiments. Here we report an implementation of a dual-resolution modeling of a DNA oligonucleo...