相关论文: Molecular dynamics simulations of ultrathin water …
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the…
Numerous studies have identified large quantum mechanical effects in the dynamics of liquid water. In this paper, we suggest that these effects may have been overestimated due to the use of rigid water models and flexible models in which…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
We present a continuum model describing dissolution and growth of a crystal contact confined against a substrate. Diffusion and hydrodynamics in the liquid film separating the crystal and the substrate are modeled within the lubrication…
The model Tip4p/{\epsilon} for water is tested for the presence of thermodynamic and dy- namic anomalies. Molecular dynamic simulations for this model were performed and we show that for this system the density versus temperature at…
We report molecular dynamics simulation results on the equilibrium properties of polymer thin films adsorbed onto flat and curved substrates. We first systematically determine the contact angle of polymer droplets on flat substrates as a…
Changes in the dynamics of supported polymer films in comparison to bulk materials involve a complex convolution of effects, such as substrate interactions, roughness and compliance, in addition to film thickness. We consider molecular…
Water shows numerous thermodynamic, dynamic, and structural anomalies. Recent experiments [Eichler et al. Phys. Rev. Lett. 134, 134101 (2025)], based on measurements of shear and bulk viscosities of liquid water up to 1.6 GPa, have reported…
We use molecular dynamics simulations to study the evaporation of particle-laden droplets on a heated surface. The droplets are composed of a Lennard-Jones fluid containing rigid particles which are spherical sections of an atomic lattice,…
In this work we study the spreading dynamics of tiny liquid droplets on solid surfaces in the case where the ends of the molecules feel different interactions with respect to the surface. We consider a simple model of dimers and short…
Simulations of the structure and dynamics of fluid films confined to a thickness of a few molecular diameters are described. Confining walls introduce layering and in-plane order in the adjacent fluid. The latter is essential to transfer of…
Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical challenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to…
We present a realistic model of the fragile glass former orthoterphenyl and the results of extensive molecular dynamics simulations in which we investigated its basic static and dynamic properties. In this model the internal molecular…
It has recently been shown that the TIP4P/Ice model of water can be studied numerically in metastable equilibrium at and below its liquid-liquid critical temperature. We report here simulations along a subcritical isotherm, for which two…
We report on the thinning of supported liquid films driven by thermocapillarity. The liquids are oil films, of initial thicknesses of a few tens of microns. A local and moderate heating of the glass substrate on which they are spread on…
Hydrocarbon films confined between smooth mica surfaces have long provided an experimental playground for model studies of structure and dynamics of confined liquids. However fundamental questions regarding the phase behavior and shear…
We propose a generic model for thin films and shallow drops of a polar active liquid that have a free surface and are in contact with a solid substrate. The model couples evolution equations for the film height and the local polarization…
Recent experiments of thin films flowing down a vertical fiber with varying nozzle diameters present a wealth of new dynamics that illustrate the need for more advanced theory. We present a detailed analysis using a full lubrication model…
Several experiments on molecular and metallic glasses have shown that the ability of vapor deposition to produce ultrastable glasses is correlated with their structural and thermodynamic properties. Here we investigate the vapor deposition…
We propose coupled evolution equations for the thickness of a liquid film and the density of an adsorbate layer on a partially wetting solid substrate. Therein, running droplets are studied assuming a chemical reaction underneath the…