Related papers: Stress and heat flux for arbitrary multi-body pote…
The microscopic definition for the Cauchy stress tensor has been examined in the past from many different perspectives. This has led to different expressions for the stress tensor and consequently the "correct" definition has been a subject…
Many recent papers have questioned Irving and Kirkwood's atomistic expression for stress. In Irving and Kirkwood's approach both interatomic forces and atomic velocities contribute to stress. It is the velocity-dependent part that has been…
In the present work, we first introduce a general framework for modelling complex multiscale fluids and then focus on the derivation and analysis of a new hybrid continuum-kinetic model. In particular, we combine conservation of mass and…
We derive expressions of interatomic force and heat current for many-body potentials such as the Tersoff, the Brenner, and the Stillinger-Weber potential used extensively in molecular dynamics simulations of covalently bonded materials.…
We model the flow behaviour of dense melts of flexible and semiflexible ring polymers in the presence of walls using a hybrid multiscale approach. Specifically, we perform molecular dynamics simulations and apply the Irving-Kirkwood formula…
This paper makes a rigorous case for considering the homogenized continuum derived by the Irving-Kirkwood procedure as a polar medium in which the balances of angular momentum and energy contain contributions due to body couples and couple…
Irving and Kirkwood formulism (IK formulism) provides a way to compute continuum mechanics quantities at certain location in terms of molecular variables. To make the approach more practical in computer simulation, Hardy proposed to use a…
We develop a tractable interaction model for a polyatomic gas, whose kinetic equation combines a Vlasov-type mean field forcing due to an intermolecular potential, and a Boltzmann-type collision integral due to rotational interactions. We…
We develop a unified continuum modeling framework for viscous fluids and hyperelastic solids using the Gibbs free energy as the thermodynamic potential. This framework naturally leads to a pressure primitive variable formulation for the…
We present a derivation of the stress field for an interacting quantum system within the framework of local density functional theory. The formulation is geometric in nature and exploits the relationship between the strain tensor field and…
We obtain a kinetic description of spatially averaged dynamics of particle systems. Spatial averaging is one of the three types of averaging relevant within the Irwing-Kirkwood procedure (IKP), a general method for deriving macroscopic…
We present a derivation of the stress field for an interacting quantum system within the framework of local density functional theory. The formulation is geometric in nature and exploits the relationship between the strain tensor field and…
The dynamical description of correlated nuclear motion is based on a set of coupled equations of motion for the one-body density matrix $\rho (11';t)$ and the two-body correlation function $c_2(12,1'2';t)$, which is obtained from the…
We utilize a generalized Irving-Kirkwood procedure to derive the hydrodynamic equations of an active matter suspension with internal structure and driven by internal torque. The internal structure and torque of the active Brownian particles…
Microscopic stress fields are widely used in molecular simulations to understand mechanical behavior. Recently, decomposition methods of multibody forces to central force pairs between the interacting particles have been proposed. Here, we…
We describe compressible two-phase flows by a single-velocity six-equation flow model, which is composed of the phasic mass and total energy equations, one volume fraction equation, and the mixture momentum equation. The model contains…
When the variations of surface temperature are measured both spatially and temporally, analytical expressions that correctly account for multi-dimensional transient conduction can be applied. To enhance the accessibility of these accurate…
In this study we have derived an exact framework for the calculation of the heat flux and its spectral decomposition in Molecular Dynamics (MD) for arbitrary many-body potentials. This work addresses several lacks and limitations of…
Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field…
We present a unified framework to simulate heat and mass transport in systems of particles. The proposed framework is based on kinematic mean field theory and uses a phenomenological master equation to compute effective transport rates…