相关论文: An improved interstitial-ice model for pure liquid…

Water (H2O) ice is an important solid constituent of many astrophysical environments. To comprehend the role of such ices in the chemistry and evolution of dense molecular clouds and comets, it is necessary to understand the freeze-out,…

We use a hybrid method of lattice Boltzmann and finite differences to simulate flat and curved interfaces between the nematic and isotropic phases of a liquid crystal described by the Landau-de Gennes theory. For the flat interface, we…

The performance of several popular water models (TIP3P, TIP4P, TIP5P and TIP4P/2005) is analysed. For that purpose the predictions for ten different properties of water are investigated, namely: 1. vapour-liquid equilibria (VLE) and…

A family of novel models of liquid on a 2D lattice (2D lattice liquid models) have been proposed as primitive models of soft-material membrane. As a first step, we have formulated them as single-component, single-layered, classical particle…

We develop our recently proposed lattice-Boltzmann method for the non-equilibrium dynamics of amphiphilic fluids (Chen, Boghosian, Coveney and Nekovee, Proc. Roy. Soc. London A, 456, 1431 (2000).) Our method maintains an orientational…

Premelting describes the confluence of phenomena that are responsible for the stable existence of the liquid phase of matter in the solid region of its bulk phase diagram. Here we develop a theoretical description of the premelting of water…

The general Ericksen-Leslie system for the flow of nematic liquid crystals is reconsidered in the non-isothermal case aiming for thermodynamically consistent models. The non-isothermal model is then investigated analytically. A fairly…

We improve a lattice model of water introduced by Sastry, Debenedetti, Sciortino, and Stanley to give insight on experimental thermodynamic anomalies in supercooled phase, taking into account the correlations between intra-molecular…

A class of solutions of Einstein field equations satisfying Karmarkar embedding condition is presented which could describe static, spherical fluid configurations, and could serve as models for compact stars. The fluid under consideration…

We study ion pair dissociation in water at ambient conditions using a combination of classical and ab initio approaches. The goal of this study is to disentangle the sources of discrepancy observed in computed potentials of mean force. In…

Conventional lattice Boltzmann models for the simulation of fluid dynamics are restricted by an error in the stress tensor that is negligible only for vanishing flow velocity and at a singular value of the temperature. To that end, we…

In a previous work, we investigated a two-dimensional lattice-fluid model, displaying some waterlike thermodynamic anomalies. The model, defined on a triangular lattice, is now extended to aqueous solutions with apolar species. Water…

We first review the phenomenology of viscous liquids and the standard models used for explaining the non-Arrhenius average relaxation time. Then the focus is turned to the so-called elastic models, arguing that these models are all…

We present a mesoscopic lattice model for non-ideal fluid flows with directional interactions, mimicking the effects of hydrogen-bonds in water. The model supports a rich and complex structural dynamics of the orientational order parameter,…

An analytically solvable cell fluid model with unrestricted cell occupancy, infinite-range Curie-Weiss-type attraction and short-range intra-cell repulsion is studied within the grand-canonical ensemble. Building on an exact single-integral…

The propensity of water to remain in a metastable liquid state at temperatures below its equilibrium melting point holds significant potential for cryopreserving biological material such as tissues and organs. The benefits conferred are a…

It has been hypothesized that liquid polyamorphism, the existence of multiple amorphous states in a single component substance, may be caused by molecular or supramolecular interconversion. A simple microscopic model [Caupin and Anisimov,…

Conventional lattice Boltzmann models only satisfy moment isotropy up to fourth order. In order to accurately describe improtant physical effects beyond the isothermal Navier-Stokes fluid regime, higher order isotropy is required. In this…

In this work we study and contrast implicit solvation models against explicit atomistic, quantum mechanical models in the description of the band alignment of semiconductors in aqueous environment, using simulations based on density…

We study the deformation and motion of an erythrocyte in fluid flows via a lattice Boltzmann method. To this purpose, the bending rigidity and the elastic modulus of isotropic dilation are introduced and incorporated with the lattice…