相关论文: Configurational entropy of hydrogen-disordered ice…

We use rigorous non-equilibrium thermodynamic arguments to prove (i) the residual entropy of any system is bounded below by the experimentally (calorimetrically) determined absolute temperature entropy, which itself is bounded below by the…

We introduce an approach for the accurate calculation of thermal properties of classical nanoclusters. Based on a recently developed enhanced sampling technique, replica exchange metadynamics, the method yields the true free energy of each…

We demonstrate that the configurational temperature formalism can be derived from the classical hypervirial theorem, and introduce a hierarchy of hyperconfigurational temperature definitions, which are particularly well suited for…

Using extensive Monte Carlo simulations, we clarify the critical behaviour of the 3 dimensional simple cubic Ising Fully Frustrated system. We find two transition temperatures and two long range ordered phases. Within the present numerical…

The thermodynamics of liquids and supercritical fluids is notorious for eluding a general theory, as can be done for crystalline solids on the basis of phonons and crystal symmetry. The extension of solid state notions such as…

The intriguing relationship between entropy and diffusion is a subject of much current interest. However, the experimentally observed unusual non-monotonic dependence of limiting ionic conductivity on inverse ion size is neither described…

Pressure-induced superconductivity and structural phase transitions in phosphorous (P) are studied by resistivity measurements under pressures up to 170 GPa and fully $ab-initio$ crystal structure and superconductivity calculations up to…

We report results of molecular dynamics simulations of amorphous ice for pressures up to 22.5 kbar. The high-density amorphous ice (HDA) as prepared by pressure-induced amorphization of Ih ice at T=80 K is annealed to T=170 K at various…

Using stochastic thermodynamics, the properties of interacting linear chains subject to periodic drivings are investigated. The systems are described by Fokker-Planck-Kramers equation and exact (explicit) solutions are obtained for periodic…

We employ classical molecular dynamics simulations to investigate the molecular-level structure of water during the isothermal compression of hexagonal ice (I$h$) and low-density amorphous (LDA) ice at low temperatures. In both cases, the…

Configurational polyhedora (CP) is a hyperpolyhedra on multidimensional configuration space, whose vertex (and edges) corresponds to upper or lower limit value of correlation functions for all possible atomic configuration on given lattice.…

High entropy oxides (HEOs) are a rapidly growing class of compositionally complex ceramics in which configurational disorder is engineered to unlock novel functionality. While average crystallographic symmetry is often retained, local…

The entropy conservative/stable algorithm of Friedrich~\etal (2018) for hyperbolic conservation laws on nonconforming p-refined/coarsened Cartesian grids, is extended to curvilinear grids for the compressible Euler equations. The primary…

A generic method to estimate the relative feasibility of formation of high entropy compounds in a single phase, directly from first principles, is developed. As a first step, the relative formation abilities of 56 multi-component, AO,…

It is shown how to derive simple polynomial expressions for the variational configurational entropy starting from the cluster variation method (CVM). As an example, first six terms of the expansion of the entropy in powers of the…

The metastable states of a glass are counted by adding a weak pinning field which explicitly breaks the ergodicity. Their entropy, that is the logarithm of their number, is extensive in a range of temperatures $T_G < T < T_C$ only, where…

A typical strategy of realizing an adiabatic change of a many-particle system is to vary parameters very slowly on a time scale $t_\text{r}$ much larger than intrinsic equilibration time scales. In the ideal case of adiabatic state…

We study tagged particle diffusion at large packing fractions, for a model of particles interacting with a generalized Lennard-Jones 2n-n potential, with large n. The resulting short-range potential mimics interactions in colloidal systems.…

In the weakly non-ideal gas model [1], the Bose-Einstein condensation at constant pressure is considered. The temperature of transition to the state with condensate is found. Temperature dependences of the total density and condensate…

We study the information entropy, order, disorder, and complexity for the two-dimensional (2D) rotating and nonrotating Bose-Einstein condensates. The choice of our system is a complete theoretical laboratory where the complexity is…