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We compute the thermodynamic phase diagram of seventeen elemental metals with hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) crystal structures using finite-temperature density functional theory.…
In the mathematical modeling of nematic liquid crystals, a practical and physically reliable $\mathbf{Q}$-tensor model can be derived from Onsager's molecular model with the Bingham closure. However, this procedure leads to a singular…
Internal energy, enthalpy and entropy are the key quantities to study thermodynamic properties of the moist atmosphere, because they correspond to the First (internal energy and enthalpy) and Second (entropy) Laws of thermodynamics. The aim…
Melting properties are critical for designing novel materials, especially for discovering high-performance, high-melting refractory materials. Experimental measurements of these properties are extremely challenging due to their high melting…
The metriplectic formalism is useful for describing complete dynamical systems which conserve energy and produce entropy. This creates challenges for model reduction, as the elimination of high-frequency information will generally not…
A general diffuse interface model with a realistic equation of state (e.g. Peng-Robinson equation of state) is proposed to describe the multi-component two-phase fluid flow based on the principles of the NVT-based framework which is a…
The Ornstein-Zernike integral equation method has been employed for a single-component hard sphere fluid in terms of the Percus-Yevick (PY) and Martynov-Sarkisov (MS) approximations. Virial equation of state has been computed in both…
We derive a general expression for the entropy per particle as a function of chemical potential, temperature and gap magnitude for the single layer transition metal dichalcogenides. The electronic excitations in these materials can be…
On the basis of the balance equations for energy-momentum, spin, particle and entropy density, an approach is considered which represents a comparatively general framework for special- and general-relativistic continuum thermodynamics. In…
Thermodynamic phase transitions, a central concept in physics and chemistry, are typically controlled by an interplay of enthalpic and entropic contributions. In most cases, the estimation of the enthalpy in simulations is straightforward…
We demonstrate that Shannon's information entropy and the thermodynamic entropy of Boltzmann and Gibbs are quantitatively equivalent for real condensed-matter systems. By interpreting atomic configurations as information sources, we compute…
Recent experiments have reported lower critical solution temperature (LCST) phase behavior of aqueous solutions of proteins induced by multivalent ions, where the solution phase separates upon heating. This phenomenon is linked to complex…
Estimating global properties of many-body quantum systems such as entropy or bipartite entanglement is a notoriously difficult task, typically requiring a number of measurements or classical post-processing resources growing exponentially…
Accurate descriptions of reference systems are a central task in liquid-state theories for the study of more complex systems. Using scaled particle theory (SPT), we derive a fully analytical description of the thermodynamic properties of a…
We explore the relationship between a machine-learned structural quantity (softness) and excess entropy in simulations of supercooled liquids. Excess entropy is known to scale well the dynamical properties of liquids, but this…
The Targeted Free Energy Perturbation (TFEP) method aims to overcome the time-consuming and computer-intensive stratification process of standard methods for estimating the free energy difference between two states. To achieve this, TFEP…
We investigate the performance of entropy estimation methods, based either on block entropies or compression approaches, in the case of bidimensional sequences. We introduce a validation dataset made of images produced by a large number of…
We present a simple, fast, and reliable method to compute the melting curves of materials with ab initio molecular dynamics. It is based on the two-phase thermodynamic model of [Lin et al., J. Chem. Phys. 119, 11792 (2003)] and its improved…
The one-body free volume, which determines the entropy of a hard disk system, has extensive (cavity) and intensive (cell) contributions. So far these contributions have not been unified and considered separately. The presented theory…
We present mode-coupling theory (MCT) results for densely packed hard-sphere fluids confined between two parallel walls and compare them quantitatively to computer simulations. The numerical solution of MCT is calculated for the first time…