Using reactive molecular dynamics (RMD), we present an atomistic insight into the interaction between water molecules and acidic centers of H-ZSM-5 zeolite. The reactive force field method, ReaxFF, was used to evaluate the adsorption and diffusion of water as well as to study the protonation of water molecules inside zeolite channels. The existing Si/Al/O/H parameters were refitted against DFT ...

We present a procedure to obtain Coarse-Grained (CG) models for aqueous polysaccharide solutions that are transferable over different degrees of polymerization and different polysaccharide concentrations based on atomistic Molecular Dynamics (MD) simulations. This is achieved by a hybrid procedure combining Boltzmann Inversion (BI) and the Multiscale Coarse-Graining (MS-CG) method. In order to ...

A force matching technique based on previous work by Voth and co-workers is developed and employed to coarse grain intermolecular potentials for three common solvents: carbon tetrachloride, benzene, and water. The accuracy of the force-matching approach is tested by comparing radial distribution functions (RDF) obtained from simulations using the atomistic and coarse-grained potentials. Atomist...

This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [J. Chem. Phys. 135, 134503 (2011) and arXiv:1107.0337v2]. Low-temperature reversible free energy surfaces of several different atomistic models are computed: mW water, TIP...

The emergence of long range order at low temperatures in atomistic systems with continuous symmetry is a fundamental, yet poorly understood phenomenon physics. To address this challenge we study discrete microscopic model for an elastic crystal dislocations three dimensions, previously introduced by Ariza and Ortiz. rich enough to support some realistic features three-dimensional dislocation th...

Gangliosides are glycolipids in which an oligosaccharide headgroup containing one or more sialic acids is connected to a ceramide. Gangliosides reside in the outer leaflet of the plasma membrane and play a crucial role in various physiological processes such as cell signal transduction and neuronal differentiation by modulating structures and functions of membrane proteins. Because the detailed...