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A comprehensive, semi-quantitative model for the thermodynamics of hydrophobic solvation is presented. The model is based on a very simple premise suggested by the scaled particle theory and treats both solute and solvent molecules as hard…
Thermal behaviors of hydroxypropyl cellulose dilute aqueous solutions with impurities of Group~I alkali metal ions (Li, Na, K, Rb and Cs chlorides) has been studied by means of static and dynamic light scattering measurements. From the…
Rydberg atoms and beams of ultracold polar molecules have become highly useful experimental tools in recent years. There is therefore a need for accessible calculations of interaction potentials between such particles and nearby surfaces…
We report a permutationally invariant polynomial (PIP) potential energy surface for the water 4-body interaction. This 12-atom PES is a fit to 2119, symmetry-unique, CCSD(T)-F12a/haTZ (aug-cc-pVTZ basis for 'O' atom and cc-pVTZ basis for…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
Long-range ion induced water-water correlations were recently observed in femtosecond elastic second harmonic scattering experiments of electrolyte solutions. To further the qualitative understanding of these correlations, we derive an…
We investigate how the transport properties of a united atoms fluid with a dissipative particle dynamics thermostat depend on the functional form and magnitude of both the conservative and the stochastic interactions. We demonstrate how the…
A linear correlation is presented between the reduced surface tension \sigma^* and reduced temperature T^*_{extScal} by applying the extended scaling law. The correlation is applied quite accurately to 17 atomic, diatomic, and molecular…
A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…
We construct a model to explore the hydrodynamic interactions of active inclusions in curved biological membranes. The curved membrane is modelled as a two dimensional layer of highly viscous fluid, surrounded by external solvents of…
The estimation of the surface tension of water is theoretically dealt on the basis of the dipole molecular model. It is known that the experimentally determined surface tension of freshly exposed surface has a higher value than the nominal…
In the first two papers in this series, we developed new shifted potential (SP), gradient shifted force (GSF), and Taylor shifted force (TSF) real-space methods for multipole interactions in condensed phase simulations. Here, we discuss the…
Continuum simulation is employed to study ion transport and fluid flow through a nanopore in a solid-state membrane under an applied potential drop. Results show the existence of concentration polarization layers on the surfaces of the…
The microscopic effective pairing interaction in the $^1S_0$-channel is investigated for two different values of the chemical potential $\mu$ starting from the separable form of the Paris NN-potential. It is shown that, within a high…
Equations of state for hydrogen bonding fluids are typically described by two energy scales. A short range highly directional hydrogen bond energy scale, as well as a reference energy scale which accounts for dispersion and orientationally…
We explored the composition dependence of a rather comprehensive set of properties of liquid water-ethanol mixtures by using the isobaric-isothermal molecular dynamics computer simulations. The united atom non-polarizable model from the…
In the free energy of hydration of a solute, the chemical contribution is given by the free energy required to expel water molecules from the coordination sphere and the packing contribution is given by the free energy required to create…
Self-potential (SP) data are of interest to vadose zone hydrology because of their direct sensitivity to water flow and ionic transport. There is unfortunately little consensus in the literature about how to best model SP data under…
Using a density functional based interface displacement model we determine the effective interaction potential between two spherical particles which are immersed in a homogeneous fluid such as the vapor phase of a one-component substance or…
The previously proposed approach for the microscopic description of the critical behavior of Morse liquids based on the cell fluid model is applied to the case where the parameters of the Morse interaction potential correspond to alkali…