Related papers: Numerical Simulations of the Molecular Behavior an…
On the assumption that experimentally validated tabulated thermodynamic properties of saturated fluids published by the National Institute of Standards and Technology are accurate, a theoretical thermodynamic cycle can be demonstrated that…
An experimental effort was conducted to measure the change in internal energy of non-ideal carbon dioxide as its volume rapidly expanded with the sudden opening of a valve from one to two compressed gas cylinders. This was achieved by…
We consider both Otto and Diesel heat engine cycles running upon the working substances modeled by the van der Waals fluid as a simple non-ideal gas model. We extensively perform the efficiency study in these model engines. Then we find…
A nanoscale-sized Stirling engine with an atomistic working fluid has been modeled using molecular dynamics simulation. The design includes heat exchangers based on thermostats, pistons attached to a flywheel under load, and a regenerator.…
We investigate a kinetic model for compressible non-ideal fluids [DOI:10.1103/PhysRevE.102.020103]. The model imposes the local thermodynamic pressure through a rescaling of the particles velocities, which accounts for both long- and…
The thermodynamic entropy of coarse-grained (CG) models stands as one of the most important properties for quantifying the missing information during the CG process and for establishing transferable (or extendible) CG interactions. However,…
Following a cell-method due to van Kampen for the calculation of a coarse-grained free energy functional for the van der Waals gas, we compute a corresponding entropy functional from microscopic principles. This entropy functional is one of…
Computational modeling is usually applied to aid experimental exploration of advanced materials to better understand the fundamental plasticity mechanisms during mechanical testing. In this work, we perform Molecular dynamics (MD)…
The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…
The local available-enthalpy cycle proposed in Part I of this paper is applied to document energetics of three numerical simulations, representing life cycles of idealized baroclinic waves. An improved temporal numerical scheme defined in…
Within both slightly non--extensive statistics and related numerical model, a picture is elaborated to treat self--similar time series as a thermodynamic system. Thermodynamic--type characteristics relevant to temperature, pressure,…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
A multi-scale framework was recently proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent, where we…
Computer simulations have been employed in recent years to evaluate the configurational entropy changes in model glass-forming liquids. We consider two methods, both of which involve the calculation of the `intra-basin' entropy as a means…
Entropy is a central concept in physics, but can be challenging to calculate even for systems that are easily simulated. This is exacerbated out of equilibrium, where generally little is known about the distribution characterizing simulated…
We study autocorrelation functions of energy, heat and entropy densities obtained by molecular dynamics simulations of supercritical Ar and compare them with the predictions of the hydrodynamic theory. It is shown that the predicted by the…
We use analytical calculations and event-driven molecular dynamics simulations to study a small number of hard sphere particles in a spherical cavity. The cavity is taken also as the thermal bath so that the system thermalizes by collisions…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the…
Optimisation of heat engines at the micro-scale has applications in biological and artificial nano-technology, and stimulates theoretical research in non-equilibrium statistical physics. Here we consider non-interacting overdamped particles…
Many theoretical expressions of dissipation along non-equilibrium processes have been proposed. However, they have not been fully verified by experiments. Especially for systems strongly interacting with environments the connection between…