Molecular dynamics simulation of liquid water confined inside graphite channels: Dielectric and dynamical properties

Article Abstract:

Electric and dielectric properties and microscopic dynamics of liquid water confined between graphite slabs are explored by using molecular dynamics simulations for many graphite-graphite separations at ambient conditions. The analysis of spectral densities has revealed remarkable spectra shifts, compared to the bands in unconstrained water, in different frequency regions and associated to confinement effects.

Electric properties, Spectra, Graphite

---

Computer simulation of urea-water mixtures: a test of force field parameters for use in biomolecular simulation

Article Abstract:

A molecular model for urea to be used in conjunction with simple point charge (SPC) model for liquid water in protein denaturation is validated by comparison of molecular dynamics (MD) simulation is discussed. This shows that deviations from ideality cannot be studied accurately by simulation, at least for urea-water mixtures, which do not deviated strongly from ideality.

Proteins, Protein denaturation

---

Molecular dynamics simulation of the effect of hydrophobic cosolutes on the neutral hydrolysis of an activated ester

Article Abstract:

The effects of two hydrophobic cosolutes, studied with the help of molecular dynamics, on the neutral hydrolysis of p-methoxyphenyl dichloroacetate (MPDA) in water are examined. The molecular structure of the reactive conformation (RC) and the correlations between the positions of participating molecules are also investigated.

Hydrophobic effect

Similar abstracts:

• Abstracts: Molecular dynamics simulation of the structural and dynamic properties of dioctadecyldimethyl ammoniums in organoclays
• Abstracts: Molecular dynamics simulations of biotin in aqueous solution. Different weak C-H. . . O contacts in N-methylacetamide-water system: molecular dynamics simulations and NMR experimental study
• Abstracts: Molecular dynamics simulation of a polyunsaturated lipid bilayer susceptible to lipid peroxidation. Hydrogen bonding structure and dynamics of water at the dimyristolyphosphatidylcholine lipid bilayer surface from a molecular dynamics simulation
• Abstracts: Low-temperature vapor-liquid equilibria from parallelized molecular dynamics simulations. Application to 1- and 2-methylnaphthalene
• Abstracts: Atomistic simulation of nafion membrane. 2. dynamics of water molecules and hydronium ions. Neutron scattering study of the dynamics of hydronium Ion in (H3O)Zr2(PO4)3 nasicon across the order-disorder transition

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.