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Oxide-water interfaces govern a wide range of physical and chemical processes fundamental to many fields like catalysis, geochemistry, corrosion, electrochemistry, and sensor technology. Near solid oxide surfaces, water behaves differently…

Integral equation theory of molecular liquids based on statistical mechanics is quite promising as an essential part of multiscale methodology for chemical and biomolecular nanosystems in solution. Beginning with a molecular interaction…

We present a new algorithm to solve the equations of radiation hydrodynamics (RHD) in a frequency-integrated, two-moment formulation. Novel features of the algorithm include i) the adoption of a non-local Variable Eddington Tensor (VET)…

When a liquid is cooled below its melting temperature, if crystallization is avoided, it forms a glass. This phenomenon, called glass transition, is characterized by a marked increase of viscosity, about 14 orders of magnitude, in a narrow…

Recent developments of the pump-probe thermoreflectance methods (such as the beam-offset and elliptical-beam approaches of the time-domain and frequency-domain thermoreflectance techniques) enabled measurements of the thermal conductivities…

Real physical systems are only understood, experimentally or theoretically, to a finite resolution so in their analysis there is generally an ignorance of possible short-range phenomena. It is also well-known that the boundary conditions of…

In the calculation of thermodynamic properties and three dimensional structures of macromolecules, such as proteins, it is important to have a good algorithm for computing solvent accessible surface area of macromolecules. Here we propose a…

In this paper we explore how concepts of high-dimensional data compression via random projections onto lower-dimensional spaces can be applied for tractable simulation of certain dynamical systems modeling complex interactions. In such…

In this paper, we study the exact dynamics of general open systems interacting with its environment through particle exchanges. The paper includes two main results. First, by taking advantage of the propagating function in the coherent…

We extend replica exchange simulation in two ways, and apply our approaches to biomolecules. The first generalization permits exchange simulation between models of differing resolution -- i.e., between detailed and coarse-grained models.…

This article deals with the molecular dynamics simulation of open systems that can exchange energy and matter with a reservoir; the physics of the reservoir and its interactions with the system are described by the model introduced by…

An extension of the relativistic density functional approach to the equation of state for strongly interacting matter is suggested which generalizes a recently developed modified excluded-volume mechanism to the case of temperature and…

Due to the development of efficient algorithms and the improvement of computer power it is now possible to map out potential energy surfaces (PES) of reactions at surfaces in great detail. This achievement has been accompanied by an…

Herein, epoxy resin is cured by coupling quantum chemical (QC) calculations with molecular dynamics (MD) simulations that enable parameter-free prediction of material characteristics. A polymer network is formed by the reaction between base…

Intelligent robots designed to interact with humans in real scenarios need to be able to refer to entities actively by natural language. In spatial referring expression generation, the ambiguity is unavoidable due to the diversity of…

We introduce the idea of weakly coherent collisional models, where the elements of an environment interacting with a system of interest are prepared in states that are approximately thermal, but have an amount of coherence proportional to a…

Using computer simulations, we identify the mechanisms causing aggregation and structural arrest of colloidal suspensions interacting with a short-ranged attraction at moderate and high densities. Two different non-ergodicity transitions…

Although jammed granular systems are athermal, several thermodynamic-like descriptions have been proposed which make quantitative predictions about the distribution of volume and stress within a system and provide a corresponding…

Interacting systems are ubiquitous in nature and engineering, ranging from particle dynamics in physics to functionally connected brain regions. These interacting systems can be modeled by graphs where edges correspond to the interactions…

We have extended the ANTARES code to simulate the coupling of pulsation with convection in Cepheid-like variables in an increasingly realistic way, in particular in multidimensions, 2D at this stage. Present days models of radially…