Related papers: Enhancing entropy and enthalpy fluctuations to dri…
It is a long-time pursuit of computations with \emph{ab initio} precision of thermal contributions to phase behaviors of condensed matters under extreme conditions. In this work, the pressure induced structural phase transitions of…
Classical phase transitions, like solid-liquid-gas or order-disorder spin magnetic phases, are all driven by thermal energy fluctuations by varying the temperature. On the other hand, quantum phase transitions happen at absolute zero…
Using molecular simulations, we shed light on the mechanism underlying crystal nucleation in metal alloys and unravel the interplay between crystal nucleation and glass transition, as the conditions of crystallization lie close to this…
We establish an analytical criterion for dynamical thermalization within harmonic systems, applicable to both classical and quantum models. Specifically, we prove that thermalization of various observables, such as particle energies in…
A popular Adam--Gibbs scenario has suggested that the excess entropy of glass and liquid over crystal dominates the dynamical arrest at the glass transition with exclusive contribution from configurational entropy over vibrational entropy.…
Accurate evaluation of enthalpy of vaporization (or latent heat of vaporization) and its variation with temperature is of great interest in practical applications, especially for combustion of liquid fuels. Currently, a theoretically…
The search for the QCD critical point in heavy-ion collision experiments requires dynamical simulations of the bulk evolution of QCD matter as well as of fluctuations. We consider two essential ingredients of such a simulation: a generic…
Recent theoretical advances have led to the creation of a unified phase diagram for the thermal glass and athermal jamming transitions. This diagram makes clear that, while related, the mode-coupling---or dynamic---glass transition is…
The thermodynamics of H/{\alpha}-Zr solid solution and zirconium hydride phases were studied using density functional theory. Disorder in {\zeta}, {\gamma} and {\delta} hydrides and solid solutions were modelled using a statistically…
Glass transition is a reversible transition that occurs in most amorphous materials. However, the nature of glass transition remains far from being clarified. A key to understand the glass transition is to clarify what determines the glass…
Driven granular systems readily form glassy phases at high particle volume fractions and low driving amplitudes. We use computer simulations of a driven granular glass to evidence a re-entrance melting transition into a fluid state, which,…
Correlations reduce the configurational entropies of liquids below their ideal gas limits. By means of first principles molecular dynamics simulations, we obtain accurate pair correlation functions of liquid metals, then subtract the mutual…
The research herein studies the Langevin dynamics allowing for an exchange of energy between liquid crystals and the thermal environment. This dynamics leads to fluctuation and dissipation behaviors in the motions of liquid crystals, and…
The most accepted origin for the water anomalous behavior is the phase transition between two liquids (LLPT) in the supercooled regime connected to the glassy first order phase transition at lower temperatures. Two length scales potentials…
The control of the thermocapillary assembly of colloidal particle clusters is important for a variety of applications, including the creation of photonic crystals for microelectronics and optoelectronics, membrane formation for…
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…
Aspects of the dynamical glass transition are considered within a mean field spin glass model. At the dynamical transition the the system condenses in a state of lower entropy. The difference, the information entropy or complexity, is…
This letter highlights the entropy exchange phenomenon in a coupled binary inter-correlating system following Haldane's non-linear statistical correlation. A unique coupling between a classical and a quantum-like system at the marginal…
We introduce a systematic classification method for the analogs of phase transitions in finite systems. This completely general analysis, which is applicable to any physical system and extends towards the thermodynamic limit, is based on…
We have recently developed a breakthrough methodology for rapidly computing entropy in both solids and liquids by integrating a multiscale entropy approach (known as zentropy theory) with molecular dynamics (MD) simulations. This approach…