Related papers: Force and heat current formulas for many-body pote…
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…
The definition of heat current operator for systems for non-pairwise additive interactions and its impact on related lattice thermal conductivity ($\kappa_{L}$) via molecular dynamics simulation (MD) are ambiguous and controversial when…
We re-derive the expression for the heat current for a classical system subject to periodic boundary conditions and show that it can be written as a sum of two terms. The first term is a time derivative of the first moment of the system…
A two-step unified framework for the evaluation of continuum field expressions from molecular simulations for arbitrary interatomic potentials is presented. First, pointwise continuum fields are obtained using a generalization of the…
In this work, we investigated tensile and compression forces effect on the thermal conductivity of silicon. We used equilibrium molecular dynamics approach for the evaluation of thermal conductivity considering different interatomic…
The calculation of caloric properties such as heat capacity, Joule-Thomson coefficients and the speed of sound by classical force-field-based molecular simulation methodology has received scant attention in the literature, particularly for…
Energy density and energy flux was introduced along Takesue's method. Particle energies were localized at particle positions using Dirac delta function. The energy density was connected with the energy flux by continuity equation. New…
Future developments of lighter, more compact and powerful motors-driven by environmental and sustainability considerations in the transportation industry-involve higher stresses, currents and electromagnetic fields. Strong couplings between…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
Molecular dynamics simulations provide a versatile framework to study interfacial heat transport, but their accuracy remains limited by the accuracy of available interatomic potentials. In the past, researchers have adopted the use of…
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…
Microscopic energy current can be derived from microscopic energy field localized only in particle positions. If the energy current is applied to classical molecular dynamics, it is expected to become a new information. However, multi-body…
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…
In equilibrium molecular dynamics, Einstein relation can be used to calculate the thermal conductivity. This method is equivalent to Green-Kubo relation and it does not require a derivation of an analytical form for the heat current.…
We present general first principles derivation of expression for current-induced forces. The expression is applicable in non-equilibrium molecular systems with arbitrary intra-molecular interactions and for any electron-nuclei coupling. It…
Mesoscopic thermoelectric heat engine is much anticipated as a device that allows us to utilize with high efficiency wasted heat inaccessible by conventional heat engines. However, the derivation of the heat current in this engine seems to…
An analog of the Meir-Wingreen formula for the steady-state heat current through a model molecular junction is derived. The expression relates the heat current to correlation functions that involve operators only acting on the degrees of…
Past molecular dynamics studies of thermal transport have predominantly used Stillinger-Weber potentials. As materials continuously shrink, their properties increasingly depend on defect and surface effects. Unfortunately, Stillinger-Weber…
The Two-Body Dirac equations of constraint theory are of special interest not only in view of applications for phenomenological calculations of mesonic spectra but also because they avoid no-go theorems about relativistic interactions.…
A theory of temperature dynamics in many-body systems driven by time-dependent external sources is introduced. The formalism based on the combination of the perturbation theory and the fluctuational-electrodynamics approach in many-body…