Related papers: Potential energy landscape-based extended van der …
The renowned van der Waals (VDW) state equation quantifies the equilibrium relationship between pressure $P$, volume $V$ and temperature $k_{B}T$ of a real gas. We assign new variable interpretations adapted to the economic context: $P…
The mechanism of diffusion in supercooled liquids is investigated from the potential energy landscape point of view, with emphasis on the crossover from high- to low-T dynamics. Molecular dynamics simulations with a time dependent mapping…
The hard sphere system plays a basic role in condensed matter physics and related fields, and equation of state (EoS) is the ultimate solution to its thermodynamic properties (1-3). Dozens of EoSs have been proposed since van der Waals…
We have considered a model of a small finite system with internal particles and surface degrees of freedom. All the main statistical distributions were explicitly obtained, on a pre thermodynamic limit basis. The concept of temperature or…
It is difficult to relate the properties of liquids and glasses directly to their structure because of complexity in the structure which defies precise definition. The potential energy landscape (PEL) approach is a very insightful way to…
The Van der Waals equation (VdW-EoS) is a prototype equation of state for realistic systems, because it contains the excluded volume and the particle interactions. Additionally, the simulated annealing (and the similar simulated…
We report an exhaustive numerical study of the statistical properties of the potential energy landscape of TIP4P/2005, one of the most accurate rigid water models. We show that, in the region where equilibrated configurations can be…
The celebrated van der Waals model describes simple fluids in the thermodynamic limit and predicts the existence of a critical point associated to the gas-liquid phase transition. However the behaviour of critical isotherms according to the…
It is shown that: in the case when two parameters of the Van der Waals equation of state are defined from the critical temperature and pressure the exact parametrical solution of the equations of the liquid-vapor phase equilibrium of the…
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…
The departure from ideal gas behavior is described by several known equations of state (EoS), developed from a combination of theoretical considerations and experimental correlations. In this work a different approach is proposed, in which…
The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2.…
In principle, all of the dynamical complexities of many-body systems are encapsulated in the potential energy landscapes on which the atoms move - an observation that suggests that the essentials of the dynamics ought to be determined by…
The paper is devoted to the thermodynamics of normal surface electromagnetic fields within a nonuniform dispersive and absorptive system. This system is formed by vacuum and lossy medium separated by a plane interface. As a medium, we used…
Approximated formulae for real quasi-momentum and the associated energy spectrum are presented for one-dimensional Bose gas with weak attractive contact interactions. On the basis of the energy spectrum, we obtain the equation of state in…
At thermal equilibrium, intensive quantities like temperature and pressure have to be uniform throughout the system, restricting inhomogeneous systems composed of different phases. The paradigmatic example is the coexistence of vapor and…
Here we present a physically transparent generalization of the multicomponent Van der Waals equation of state in the grand canonical ensemble. For the one-component case the third and fourth virial coefficients are calculated analytically.…
Based on a recently introduced metric for measuring distances between configurations, we in- troduce distance-energy (DE) plots to characterize the potential energy surface (PES) of clusters. Producing such plots is computationally feasible…
The relativistic equation of state (EOS) of the Van-der-Waals gas is suggested and analyzed. In contrast to the usual case, the Lorentz contraction of the sphere's volume is taken into account. It is proven that the suggested EOS obeys the…
Features of the energy landscape sampled by supercooled liquids are numerically analyzed for several Lennard-Jones like model systems. The properties of quasisaddles (minima of the square gradient of potential energy W=|grad V|^2), are…