Related papers: Thermodynamically consistent non-isothermal phase-…
An efficient implicit kinetic scheme is developed to solve the stationary phonon Boltzmann transport equation (BTE) based on the non-gray model including the phonon dispersion and polarization. Due to the wide range of the dispersed phonon…
We introduce the concept of stationary metastable states (SMS's) in the presence of another more stable state. The stationary nature allows us to study SMS's by using a restricted partition function formalism as advocated by Penrose and…
We report on the development of some process capabilities for a polymer-based, multi-layer microelectrofluidic platform, namely: the hot embossing process, metallization on polymer and polymer bonding. Hot embossing experiments were…
We present an eigenmode following method (EMF) that has been developed for the numerical scanning of the potential energy surface and the direct calculation of entropy and pre-exponential factors of Arrhenius-like transition rates in the…
One of the characteristics of disordered semiconductors is the slow thermalization of charge carriers after excitation due to photoabsorption or high electric fields. An elegant way to capture the effects of the latter on the conductivity…
Developing a deep understanding of macroscopic mechanical properties of amorphous systems which lack structural periodicity, has posed a key challenge, not only at the level of theory but also in molecular simulations. Despite significant…
Ferroelectric perovskite oxides possess a large electrocaloric (EC) effect, but usually at high temperatures near the ferroelectric/paraelectric phase transition temperature, which limits their potential application as next-generation…
In this paper, we present a study on how to develop an efficient multiscale simulation strategy for the dynamics of chemically active systems on low-dimensional supports. Such reactions are encountered in a wide variety of situations,…
Our paper presents a non-destructive thermal transient measurement method that is able to reveal differences even in the micron size range of MEMS structures. Devices of the same design can have differences in their sacrificial layers as…
We present a multiscale modeling approach that integrates molecular dynamics simulations, machine learning, and the Elastically Collective Nonlinear Langevin Equation (ECNLE) theory to investigate the glass transition dynamics of polymer…
This study examines a new formulation of non-equilibrium thermodynamics, which gives a conditional derivation of the ``maximum entropy production'' (MEP) principle for flow and/or chemical reaction systems at steady state. The analysis uses…
This article delves into the micro-macro modeling of polymeric fluids, considering various microscopic potential energies, including the classical Hookean potential, as well as newly proposed modified Morse and Elastic-plastic potentials.…
Recently, the phase field method has been increasingly used for brittle fractures in soft materials like polymers, elastomers, and biological tissues. When considering finite deformations to account for the highly deformable nature of soft…
In the paper a study of a model magnetoelastic solid system is presented. The system of interest is a mean-field magnet with nearest-neighbour ferromagnetic interactions and the underlying s.c. crystalline lattice with the long-range Morse…
A system of partial differential equations (PDEs) is derived to compute the full-field stress from an observed kinematic field when the flow rule governing the plastic deformation is unknown. These equations generalize previously proposed…
Stochastic electronic structure theories, e.g., Quantum Monte Carlo methods, enable highly accurate total energy calculations which in principle can be used to construct highly accurate potential energy surfaces. However, their stochastic…
The direct computation of the third-order normal form for a geometrically nonlinear structure discretised with the finite element (FE) method, is detailed. The procedure allows to define a nonlinear mapping in order to derive accurate…
A method for the calculation of elastic constants in the NVT ensamble, using molecular dynamics (MD) simulation with a realistic many-body embedded-atom-model (EAM) potential, is studied in detail. It is shown that in such NVT MD…
We analyze a system of nonlinear stochastic partial differential equations (SPDEs) of mixed elliptic-parabolic type that models the propagation of electric signals and their effect on the deformation of cardiac tissue. The system governs…
Accurate prediction of electron temperature ($T_{\rm e}$) in non-equilibrium {plasma} flows is critical, yet hampered by inadequate models for electron heating from vibrationally excited states. Prior models often relied on ad-hoc scaling…