Fast Molecular Solvation Energetics and Forces Computation
نویسندگان
چکیده
منابع مشابه
Fast Molecular Solvation Energetics and Forces Computation
The total free energy of a molecule includes the classical molecular mechanical energy (which is understood as the free energy in vacuum) and the solvation energy which is caused by the change of the environment of the molecule (solute) from vacuum to solvent. The solvation energy is important to the study of the inter-molecular interactions. In this paper we develop a fast surface-based genera...
متن کاملOrigins of Solvation Forces in Confined Films
Comparative investigations of equilibrium structures, solvation forces, and conformational dynamics of thin confined films of spherical molecules, straight-chain alkanes (n-hexadecane and n-tetracosane), and a branched alkane (squalane) are performed using a newly developed grand canonical ensemble molecular dynamics method for simulations of confined liquids. The method combines constant press...
متن کاملFast Computation of Solvation Free Energies with Molecular Density Functional Theory: Thermodynamic-Ensemble Partial Molar Volume Corrections.
Molecular density functional theory (MDFT) offers an efficient implicit-solvent method to estimate molecule solvation free-energies, whereas conserving a fully molecular representation of the solvent. Even within a second-order approximation for the free-energy functional, the so-called homogeneous reference fluid approximation, we show that the hydration free-energies computed for a data set o...
متن کاملSolvation forces between molecularly rough surfaces.
Surface heterogeneity affects significantly wetting and adhesion properties. However, most of the theories and simulation methods of calculating solid-fluid interactions assume a standard thermodynamic model of the Gibbs' dividing solid-fluid interface, which is molecularly smooth. This assumption gives rise to a layering of the fluid phase near the surface that is displayed in oscillating dens...
متن کاملStructures, solvation forces and shear of molecular films in a rough nano-confinement
Investigations of surface roughness effects on the structure, dynamics and rheology of a molecular fluid (hexadecane) confined between solid (gold) surfaces, through the use of large-scale molecular dynamics simulations, reveal a remarkable sensitivity to the confining surface morphology. A most significant reduction of the ordering propensity is found in films confined by stationary rough surf...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: SIAM Journal on Scientific Computing
سال: 2010
ISSN: 1064-8275,1095-7197
DOI: 10.1137/090746173