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Microscopic understanding of liquid properties is essential for advancing a wide range of applications from energy applications such as nuclear reactors and batteries to biomedical applications including drug delivery and microfluidics.…
Liquids realize a highly complex state of matter in which strong competing kinetic and interaction effects come to life. As such, liquids are more challenging to understand than either gases or solids generally. In weakly interacting gases,…
Consider briefly the equations of fluid dynamics-they describe the enormous wealth of detail in all the interacting physical elements of a fluid flow-whereas in applications we want to deal with a description of just that which is…
Molecular dynamics simulations of two-dimensional soft Yukawa fluids are performed to analyze the effect that the range of interaction has on coexisting densities and line tension. The attractive one-component fluid and equimolar mixtures…
Liquids in systems with spherically symmetric interactions are not thermodynamically stable when the range of the attraction is reduced sufficiently. However, these metastable liquids have lifetimes long enough that they are readily…
Equilibrium properties of hydrogen-helium mixtures under conditions similar to the interior of giant gas planets are studied by means of first principle density functional molecular dynamics simulations. We investigate the molecular and…
This article is devoted to the long-time dynamics of point-vortex type systems near thermal equilibrium and to the possible emergence of collisional relaxation. More precisely, we consider a tagged particle coupled to a large number of…
The equilibrium amorphous solid state -- formed, e.g., by adequately randomly crosslinking the constituents of a macromolecular fluid -- is a heterogeneous state characterized by a universal distribution of particle localization lengths.…
Kinetically-constrained models are lattice-gas models that are used for describing glassy systems. By construction, their equilibrium state is trivial and there are no equal-time correlations between the occupancy of different sites. We…
We present a three-dimensional lattice-gas model with trivial thermodynamics, but nontrivial dynamics. The model is characterized by each particle having its own random energy landscape. The equilibrium dynamics of the model were…
This short review covers a wide selection of topics from a multidisciplinary area of dynamics of nonequilibrium systems in physics, chemistry, biology. Theoretical models of colloid particle and protein deposition and adhesion at surfaces,…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
We introduce a class of continuum mechanical models aimed at describing the behaviour of viscoelastic fluids by incorporating concepts originated in the theory of solid plasticity. Within this class, even a simple model with constant…
We propose a simple and general model accounting for the dependence of the viscosity of a hard sphere suspension at arbitrary volume fractions. The model constitutes a continuum-medium description based on a recursive-differential method…
We present a method to determine the equilibrium geometry of large atomistic systems with linear scaling. It is based on a separate treatment of long and short wavelength components of the forces. While the rapidly varying part is handled…
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
We present simulations of stochastic fluid dynamics in the vicinity of a critical endpoint belonging to the universality class of the Ising model. This study is motivated by the challenge of modeling the dynamics of critical fluctuations…
Surface tension-driven flow techniques have recently emerged as an efficient means of shedding light into the rheology of thin polymer films. Motivated by experimental and theoretical approaches in films bearing a varying surface…
Recent molecular dynamics simulations show that thermal gradients can induce electric fields in water that are comparable in magnitude to electric fields seen in ionic thin films and biomembranes. This surprising non-equilibrium phenomenon…
An approach to correlated dynamics of quantum nuclei and electrons both in dynamical interaction with external environments is presented. This stochastic quantum molecular dynamics rests on a theorem that establishes a one-to-one…