相关论文: Probing the force field sensitivity of entropy and…
We evaluate the accuracy of varying thermal expansion models for the quasi-harmonic approximation (QHA) relative to molecular dynamics (MD) for 10 sets of enantiotropic organic polymorphs. Relative to experiment we find that MD, using an…
We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant…
In order to gain a deeper understanding of complex systems and infer key information using minimal data, I classify all configurations based on classical probability, starting from the dimensions of energy and different categories of…
The extension of thermodynamic principles to active matter remains a challenge due to the non-equilibrium nature inherent to active systems. In this study, we introduce a framework to assess entropy in our minimal macroscopic experiment…
Methods to efficiently determine the relative stability of polymorphs of organic crystals are highly desired in crystal structure predictions (CSPs). Current methodologies include use of static lattice phonons, quasi-harmonic approximation…
With few systems of technological interest having been studied as extensively as elemental silicon, there currently exists a wide disparity between the number of predicted low-energy silicon polymorphs and those, which have been…
The inverse magnetocaloric effect taking place at the antiferro-to-ferromagnetic transition of (Co,Fe)MnP phosphides has been characterized by magnetic and direct {\Delta}Tad measurements. In Co0.53Fe0.47MnP, entropy change of 1.5 Jkg-1K-1…
We use functional, Fr\'echet, derivatives to quantify how thermodynamic outputs of a molecular dynamics (MD) simulation depend on the potential used to compute atomic interactions. Our approach quantifies the sensitivity of the quantities…
The classical Density Functional Theory (DFT) is introduced as an application of entropic inference for inhomogeneous fluids at thermal equilibrium. It is shown that entropic inference reproduces the variational principle of DFT when…
We explore the efficacy of entanglement entropy as a tool for detecting thermal phase transitions in a family of gauge theories described holographically. The rich phase diagram of these theories encompasses first and second-order phase…
Polymorphic solids of the same chemical composition can have different atomic structures; in each polymorph atoms vibrate around a local potential energy minimum (LPEM). If transformations to other structures have sufficiently high enthalpy…
Computer simulations are used to characterize the entropic force of one or more polymers tethered to the tip of a hard conical object that interact with a nearby hard flat surface. Pruned-enriched-Rosenbluth-method (PERM) Monte Carlo…
Entropy is a fundamental thermodynamic quantity that is a measure of the accessible microstates available to a system, with the stability of a system determined by the magnitude of the total entropy of the system. This is valid across truly…
We consider the probability measure minimizing a free energy functional equal to the sum of a Coulomb interaction, a confinement potential and an entropy term, which arises in the statistical mechanics of Coulomb gases. In the limit where…
A variational approach is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic energy containing monomer-monomer force constants…
Experiments show that at 298~K and 1 atm pressure the transfer free energy, $\mu^{\rm ex}$, of water from its vapor to liquid normal alkanes $C_nH_{2n+2}$ ($n=5\ldots12$) is negative. Earlier it was found that with the united-atom TraPPe…
We report the statistical properties of classical particles in (2+1) gravity as resulting from numerical simulations. Only particle momenta have been taken into account. In the range of total momentum where thermal equilibrium is reached,…
Anomalies in the large-scale CMB temperature sky measured by WMAP have been suggested as possible evidence for a violation of statistical isotropy on large scales. In any physical model for broken isotropy, there are testable consequences…
We propose a free-energy-perturbation approach accelerated by machine-learning potentials to efficiently compute transition temperatures and entropies for all rungs of Jacob's ladder. We apply the approach to the dynamically stabilized…
Reversible, diffusionless, first-order solid-solid phase transitions accompanied by caloric effects are critical for applications in the solid-state cooling and heat-pumping devices. Accelerated discovery of caloric materials requires…