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 density functional theory. This means that, given a reliable equilibrium free energy functional, the correct equilibrium fluid density profile is guaranteed. We ...

We present an approach to the estimate of the potential of mean force along a generic reaction coordinate based on maximum likelihood methods and path-ensemble averages in systems driven far from equilibrium. Following similar arguments, various free energy estimators can be recovered, all providing comparable computational accuracy. The method, applied to the unfolding process of the alpha -he...

Using the replica trick we derive a formalism to describe the structure and the thermodynamic properties of a binary liquid in equilibrium with a porous medium. We present the replica Ornstein-Zernike equations for the general case of a k-component liquid inside a porous matrix; besides the usual liquid-state closure relations, we consider in particular the optimized random phase approximation ...

Periodic microphases universally emerge in systems for which short-range interparticle attraction is frustrated by long-range repulsion. The morphological richness of these phases makes them desirable material targets, but our relatively coarse understanding of even simple models hinders controlling their assembly. We report here the solution of the equilibrium phase behavior of a microscopic m...

The contribution to the free energy for a film of liquid of thickness h on a solid surface due to the interactions between the solid-liquid and liquid-gas interfaces is given by the binding potential, g(h). The precise form of g(h) determines whether or not the liquid wets the surface. Note that differentiating g(h) gives the Derjaguin or disjoining pressure. We develop a microscopic density fu...

An existingmodel of tumor growth that accounts for cell cycle arrest and cell death induced by chemotherapy is extended to simulate the response to treatment of a tumor growing in vivo. The tumor is assumed to undergo logistic growth in the absence of therapy, and treatment is administered periodically rather than continuously. Necessary and sufficient conditions for the global stability of the...

We consider the computation of the coexistence pressure of the liquid-solid transition of a system of hard spheres from direct simulation of the inhomogeneous system formed from liquid and solid phases separated by an interface. Monte Carlo simulations of the interfacial system are performed in three different ensembles. In a first approach, a series of simulations is carried out in the isother...

In this paper we propose a composite Variational Inequality formulation for modeling multimode, multi-class stochastic dynamic user equilibrium problem in recurrent congestion networks with queues. The modes typically refer to different vehicle types such as passenger cars, trucks, and buses sharing the same road space. Each vehicle type has its own characteristics, such as free flow speed, veh...