相关论文: Representability problems for coarse-grained water…
We examine five different popular rigid water models (SPC, SPCE, TIP3P, TIP4P and TIP5P) using MD simulations in order to investigate the hydrophobic hydration and interaction of apolar Lennard-Jones solutes as a function of temperature in…
Isotropic pairwise interactions that promote the self assembly of complex particle morphologies have been discovered by inverse design strategies derived from the molecular coarse-graining literature. While such approaches provide an avenue…
Integral equation theory is applied to a coarse-grained model of water to study potential of mean force between hydrophobic solutes. Theory is shown to be in good agreement with the available simulation data for methane-methane and…
The need to characterize ices coating dust grains in dense interstellar clouds arises from the importance of ice morphology in facilitating the diffusion and storage of radicals and reaction products in ices, a well-known place for the…
The dielectric response of nano-confined fluids is crucial across technologies and biological systems, yet its calculation and interpretation from molecular simulations are often muddled by unclear boundary conditions. We re-derive the…
One key factor that limits the predictive power of molecular dynamics simulations is the accuracy and transferability of the input force field. Force fields are challenged by heterogeneous environments, where electronic responses give rise…
A molecular theory of liquid water is identified and studied on the basis of computer simulation of the TIP3P model of liquid water. This theory would be exact for models of liquid water in which the intermolecular interactions vanish…
The pair-interactions U_{ij}(r) determine the thermodynamics and linear transport properties of matter via the pair-distribution functions (PDFs), i.e., g_{ij}(r). Great simplicity is achieved if U_{ij}(r) could be directly used to predict…
We present in this paper mid-infrared (5-8~$\mu$m) spectroscopy toward the massive young binary W3~IRS~5, using the EXES spectrometer in high-resolution mode ($R\sim$50,000) from the NASA Stratospheric Observatory for Infrared Astronomy…
The calculation of caloric properties such as heat capacity, Joule-Thomson coefficients and the speed of sound by classical force-field-based molecular simulation methodology has received scant attention in the literature, particularly for…
Force-matched water models provide a practical route from first-principles reference data to long classical and path-integral molecular simulations. Previous flexible four-site potentials in the spirit of q-TIP4P/F showed that fitting…
We perform an extensive computational study of binary mixtures of water and short-chain alcohols resorting to two-scale potential models to account for the singularities of hydrogen bonded liquids. Water molecules are represented by a well…
The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 K and 400 K.…
Generating energy functions for heterogeneous systems suitable for quantitative and predictive atomistic simulations is a challenging undertaking. The present work combines a cluster-based approach with electronic structure calculations at…
The computationally efficient classical MARTINI model is extended to simulate heat transfer simulations of water. The current MARTINI model, variations of it and other coarse grain water models focus on reproducing the thermodynamic…
Room-temperature ionic liquids (RTILs) stand out among molecular liquids for their rich physicochemical characteristics, including structural and dynamic heterogeneity. The significance of electrostatic interactions in RTILs results in long…
The accurate representation of multidimensional potential energy surfaces is a necessary requirement for realistic computer simulations of molecular systems. The continued increase in computer power accompanied by advances in correlated…
In this work, we evaluate by means of computer simulations the rate for ice homogeneous nucleation for several water models such as TIP4P, TIP4P/2005,TIP4P/ICE, and mW (following the same procedure as in Sanz et al. [J. Am. Chem. Soc.135,…
In this paper we study the question of effective field assignment to measured or nonperturbatively calculated spectral functions. The straightforward procedure is to approximate it by a sum of independent Breit-Wigner resonances, and assign…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…