Related papers: Quasi-Chemical Theory and Implicit Solvent Models …
Understanding concentrated electrolytes requires a theory that spans local hydration and mesoscale interfacial assembly. We present an integrated workflow-SCOPE-that combines (i) enhanced sampling focused on a single Li+ ion, (ii)…
We discuss the applicability of a unified hyperbolic model for continuum fluid and solid mechanics to modeling non-Newtonian flows and in particular to modeling the stress-driven solid-fluid transformations in flows of viscoplastic fluids,…
Fluid-solid reactions exist in many chemical and metallurgical process industries. Several models describe these reactions such as volume reaction model, grain model, random pore model and nucleation model. These models give two nonlinear…
Solving for detailed chemical kinetics remains one of the major bottlenecks for computational fluid dynamics simulations of reacting flows using a finite-rate-chemistry approach. This has motivated the use of fully connected artificial…
In this article we propose and numerically implement a mathematical model for the simulation of three-dimensional semiconductor devices characterized by an heterogeneous material structure. The model consists of a system of nonlinearly…
We extend the conventional mode-coupling theory of supercooled liquids to systems under stationary shear flow. Starting from generalized fluctuating hydrodynamics, a nonlinear equation for the intermediate scattering function is…
Solving fluid dynamics equations often requires the use of closure relations that account for missing microphysics. For example, when solving equations related to fluid dynamics for systems with a large Reynolds number, sub-grid effects…
A comprehensive, semi-quantitative model for the thermodynamics of hydrophobic solvation is presented. The model is based on a very simple premise suggested by the scaled particle theory and treats both solute and solvent molecules as hard…
We propose an approach that enables implementation of anyonic quantum computation in systems of antidots in the two-dimensional electron liquid in the FQHE regime. The approach is based on the adiabatic transfer of FQHE quasiparticles in…
Quantum computing has recently exhibited great potentials in predicting chemical properties for various applications in drug discovery, material design, and catalyst optimization. Progress has been made in simulating small molecules, such…
Interfaces between two fluids are ubiquitous and of special importance for industrial applications, e.g., stabilisation of emulsions. The dynamics of fluid-fluid interfaces is difficult to study because these interfaces are usually…
Quasiparticle - a key concept to describe interacting particles - characterizes electron-electron interaction in metals (Fermi liquid) and electron pairing in superconductors. While this concept essentially relies on the simplification of…
Quantum thermodynamics aims at extending standard thermodynamics and non-equilibrium statistical physics to systems with sizes well below the thermodynamic limit. A rapidly evolving research field, which promises to change our understanding…
We investigate the heat capacity of liquids through a theoretical approach based on a quasiparticle description. By interpreting the microscopic dynamics of particles in liquids in terms of quasiparticles, we suggest a simplified…
In this work, we consider fluid-structure interaction simulation with nonlinear hyperelastic models in the solid part. We use a partitioned approach to deal with the coupled nonlinear fluid-structure interaction problems. We focus on…
We consider hydrodynamic limits of interacting particles systems with open boundaries, where the exterior parameters change in a time scale slower than the typical relaxation time scale. The limit deterministic profiles evolve…
Diffusion preserves the positivity of concentrations, therefore, multicomponent diffusion should be nonlinear if there exist non-diagonal terms. The vast variety of nonlinear multicomponent diffusion equations should be ordered and special…
The interaction between thin structures and incompressible Newtonian fluids is ubiquitous both in nature and in industrial applications. In this paper we present an isogeometric formulation of such problems which exploits a boundary…
The postulational basis of classical thermodynamics has been expanded to incorporate equilibrium fluctuations. The main additional elements of the proposed thermodynamic theory are the concept of quasi-equilibrium states, a definition of…
Stimulated by the renewed interest and recent developments in semi-empirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water at ambient conditions by means of molecular dynamics (MD)…