相关论文: Glass Transition of Hard Sphere Systems: Molecular…

The reformulation of the mode-coupling theory (MCT) of the liquid-glass transition which incorporates the element of metastability is applied to the hard-sphere system. It is shown that the glass transition in this system is not a sharp one…

There exists a variety of theories of the glass transition and many more numerical models. But because the models need built-in complexity to prevent crystallization, comparisons with theory can be difficult. We study the dynamics of a…

We investigate the dynamics of a driven system of dissipative hard spheres in the framework of mode-coupling theory. The dissipation is modeled by normal restitution, and driving is applied to individual particles in the bulk. In such a…

The mean-field theory (MFT) of simple glasses, which is exact in the limit of infinite spatial dimensions, $d\rightarrow\infty$, offers theoretical insight as well as quantitative predictions about certain features of $d=3$ systems. In…

We use computer simulations to study the glass transition of dense fluids made of polydisperse, repulsive spheres. For hard particles, we vary the volume fraction, phi, and use compressible particles to explore finite temperatures, T>0. In…

Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…

Dynamic density functional theory (DDFT) is a promising approach for predicting the structural evolution of a drying suspension containing one or more types of colloidal particles. The assumed free-energy functional is a key component of…

Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…

Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…

In a recent publication we established an analogy between the free energy of a hard sphere system and the energy of an elastic network [1]. This result enables one to study the free energy landscape of hard spheres, in particular to define…

Starting from Newton's equations of motion, we derive a dynamical density functional theory (DDFT) applicable to atomic liquids. The theory has the feature that it requires as input the Helmholtz free energy functional from equilibrium…

We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…

Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…

We report the combined results of molecular dynamics simulations and theoretical calculations concerning various dynamical arrest transitions in a model system representing a dipolar fluid, namely, N (softcore) rigid spheres interacting…

The question about the existence of a structural glass transition in two dimensions is studied using mode coupling theory (MCT). We determine the explicit d-dependence of the memory functional of mode coupling for one-component systems.…

The freezing transition of hard spheres has been well described by various versions of density-functional theory (DFT). These theories should possess the close-packed crystal as a special limit, which represents an extreme testing ground…

Three dimensional implementations of liquid state theories offer an efficient alternative to computer simulations for the atomic-level description of aqueous solutions in complex environments. In this context, we present a (classical)…

A fundamental assumption of the dynamical density functional theory (DDFT) of colloidal systems is that a grand-canonical free energy functional may be employed to generate the thermodynamic driving forces. Using one-dimensional hard-rods…

We consider a system of particles interacting via a purely repulsive, soft-core potential recently introduced to model effective pair interactions between dendrimers, which is expected to lead to the formation of crystals with multiple…

We describe a test particle approach based on dynamical density functional theory (DDFT) for studying the correlated time evolution of the particles that constitute a fluid. Our theory provides a means of calculating the van Hove…