Related papers: Configurational entropy of hydrogen-disordered ice…
The hydrogen mean force from experimental neutron Compton profiles is derived using deep inelastic neutron scattering on amorphous and polycrystalline ice. The formalism of mean force is extended to probe its sensitivity to anharmonicity in…
Here we show that the Coulomb interaction between violations of the Bernal-Fowler rules leads to a temperature induced step-wise increase in their concentration by 6-7 orders of magnitude. This first-order phase transition is accompanied by…
In this work we group three research topics apparently disconnected, namely solitons, Lorentz symmetry breaking and entropy. Following a recent work [Phys. Lett. B 713 (2012) 304], we show that it is possible to construct in the context of…
We use high-throughput first-principles sampling to investigate competitive factors that determine the crystal structure of high-entropy alloys (HEAs) and the energetics dependence of the stable phase on the atomic configuration of fully…
\textit{Ab initio} random structure searching based on density functional theory is used to determine the ground-state structures of ice at high pressures. Including estimates of lattice zero-point energies, ice is found to adopt three…
The Equation of State of Quantum Chromodynamics with $N_f=3$ flavours is determined non-perturbatively with a precision of about $0.5\%-1.0\%$ in the range of temperatures between 3 GeV and 165 GeV. The computation is carried out by…
Quantitative long-time entropic convergence and short-time regularization are established for an idealized Hamiltonian Monte Carlo chain which alternatively follows an Hamiltonian dynamics for a fixed time and then partially or totally…
We consider a generic classical many particle system described by an autonomous Hamiltonian $H(x^{_1},...,x^{_{N+2}})$ which, in addition, has a conserved quantity $V(x^{_1},...,x^{_{N+2}})=v$, so that the Poisson bracket $\{H,V \}$…
We build a comprehensive methodology for the fast computation of entropy across both solid and liquid phases. The proposed method utilizes a single trajectory of molecular dynamics (MD) to facilitate the calculation of entropy, which is…
We introduce an experimental method of assessing the vibrational and configurational components of the excess entropy of a liquid over crystal, based on a joined investigation of dynamic and thermodynamic properties as a function of…
Calculations of the thermodynamical properties of a supercooled liquid confined in a matrix are performed with an inherent structure analysis. The liquid entropy is computed by means of a thermodynamical integration procedure. The…
We present a method for the evaluation of the interaction potential of an equilibrium classical system starting from the (partial) knowledge of its structure factor. The procedure is divided into two phases both of which are based on the…
We present the numbers of ice model and eight-vertex model configurations (with Boltzmann factors equal to one), I(n) and E(n) respectively, on the two-dimensional Sierpinski gasket SG(n) at stage $n$. For the eight-vertex model, the number…
In systems undergoing second order phase transitions, the temperature integral of the specific heat over temperature from zero to the critical temperature is the same in both the normal and ordered phases. This entropy balance relates the…
We consider a section of a half-filled chain of free electrons and its entanglement with the rest of the system in the presence of one or two interface defects. We find a logarithmic behaviour of the entanglement entropy with constants…
Two dimensional (2D) classical system of dipole particles confined by a quadratic potential is studied. For clusters of N < 81 particles ground state configurations and appropriate eigenfrequencies and eigenvectors for the normal modes are…
The length-scale dependence of the dynamic entropy is studied in a molecular dynamics simulation of a binary Lennard-Jones liquid above the mode-coupling critical temperature $T_c$. A number of methods exist for estimating the entropy of…
Recently, there is a series of reports by Wang et al. on the superconductivity in K-doped p-terphenyl (KxC18H14) with the transition temperatures range from 7 to 123 Kelvin. Identifying the structural and bonding character is the key to…
Any coded subshift X defined by a set C of code words contains a subshift, which we call L, consisting of limits of single code words. We show that when C satisfies a unique decomposition property, the topological entropy h(X) of X is…
The time sequences of the molecular dynamics simulation for the folding process of a protein is analyzed with the inherent structure landscape which focuses on configurational dynamics of the system. Time dependent energy and entropy for…