相关论文: The low-density/high-density liquid phase transiti…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
Computational studies of liquid water and its phase transition into vapor have traditionally been performed using classical water models. Here we utilize the Deep Potential methodology -- a machine learning approach -- to study this…
A fluid in equilibrium in a finite volume $V$ with particle number $N$ at a density $\rho = N/V$ exceeding the onset density $\rho_f $ of freezing may exhibit phase coexistence between a crystalline nucleus and surrounding fluid. Using a…
We investigate the influences of the excluded volume of molecules on biochemical reaction processes on 2-dimensional surfaces using a model of signal transduction processes on biomembranes. We perform simulations of the 2-dimensional…
Fluid phase equilibria involving nano-dispersed phases, where at least one of the coexisting phases is confined to a small volume, are investigated by molecular dynamics simulation. Complementing previous studies on nanoscopic droplets,…
Conventional cluster and virial expansions are generalized to momentum dependent inter-particle potentials. The model with Lorentz contracted hard core potentials is considered, e.g. as hadron gas model. A Van der Waals-type model with a…
Dissipative particle dynamics (DPD) is a well-established mesoscale simulation method. However, there have been long-standing ambiguities regarding the dependence of its (purely repulsive) force field parameter on temperature as well as the…
For a film of liquid on a solid surface, the binding potential $g(h)$ gives the free energy as a function of the film thickness $h$ and also the closely related structural disjoining pressure $\Pi = - \partial g / \partial h$. The wetting…
A generalization of the Van der Waals excluded volume procedure for the multicomponent hadron gas is proposed. The derivation is based on the grand canonical partition function for the system of particles of several species interacting by…
We study how the thermodynamic properties of the Triangular Plaquette Model (TPM) are influenced by the addition of extra interactions. The thermodynamics of the original TPM is trivial, while its dynamics is glassy, as usual in Kinetically…
In standard nucleation theory, the nucleation process is characterized by computing $\Delta\Omega(V)$, the reversible work required to form a cluster of volume $V$ of the stable phase inside the metastable mother phase. However, other…
The phase behavior of colloidal particles embedded in a binary fluid is influenced by wetting layers surrounding each particle. The free energy of the fluid film depends on its morphology, i.e., on size, shape and connectivity. Under rather…
Two different theories are used to understand the liquid-vapor interfaces: the Van der Waals theory and the capillary waves theory. But comparing both come up a problem of interpretation of the interface density profiles obtained, for…
Nucleus-nucleus interaction potentials in heavy-ion fusion reactions are extracted from the microscopic time-dependent Hartree-Fock theory. When the center-of-mass energy is much higher than the Coulomb barrier energy, extracted potentials…
Stochastic models of diffusion with excluded-volume effects are used to model many biological and physical systems at a discrete level. The average properties of the population may be described by a continuum model based on partial…
We report a numerical study of equilibrium phase-diagrams and interfacial properties of bulk and confined colloid-polymer mixtures using grand canonical Monte Carlo simulations. Colloidal particles are treated as hard spheres, while the…
The dynamics of a folded protein is studied in water and glycerol at a series of temperatures below and above their respective dynamical transition. The system is modeled in two distinct states whereby the protein is decoupled from the bulk…
We explain the physical basis of a model for small globular proteins with water interactions. The water is supposed to access the protein interior in an "all-or-none" manner during the unfolding of the protein chain. As a consequence of…
Saturation properties and liquid-gas phase transition of nucleus are analysed in the framework of Hatree-Fock theory. We modify Hill-Wheller formula with a finite-size-effect parameter by fitting the zero-temperature properties of nucleus.…
The properties of the solvent affect the behavior of the solution. We propose a model that accounts for the contribution of the solvent free energy to the free energy of globular proteins in solution. For the case of an attractive square…