相关论文: Probing the force field sensitivity of entropy and…
We study the current rectification of particles moving in a pulsating channel under the in uence of an applied force. We have shown the existence of diferent rectification scenarios in which entropic and energetic effects compete. The…
Isotropic pairwise interactions that promote the self assembly of complex particle morphologies have been discovered by inverse design strategies derived from the molecular coarse-graining literature. While such approaches provide an avenue…
The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER,…
In this study Mo-Nb-Ta-W refractory high-entropy alloys (R-HEAs) have been studied for their phase stability for a wide temperature range (100 K to 2000 K). The equilibrium thermodynamic phases are determined by the changes in enthalpy and…
We show that in weakly confining conservative force fields, a subclass of diffusion-type (Smoluchowski) processes, admits a family of "heavy-tailed" non-Gaussian equilibrium probability density functions (pdfs), with none or a finite number…
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…
In pursuit of a colloidal analogue to quantum density functional theory (DFT) predictions of atomic crystal structures, we report a new, classical DFT that predicts the relative thermodynamic stability of colloidal crystals of hard, convex…
A high level polarizable force field is used to study the temperature dependence of hydrophobic hydration of small-sized molecules from computer simulations. Molecular dynamics (MD) simulations of liquid water at various temperatures form…
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…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
Some existing approaches to modeling the thermodynamics of moist air make approximations that break $\textit{thermodynamic consistency}$, such that the resulting thermodynamics do not obey the 1st and 2nd laws or have other inconsistencies.…
We solve the Schr\"odinger wave equation for the generalized Morse and Cusp molecular potential models. In the limit of high temperature, at first, we need to calculate the canonical partition function which is basically used to study the…
Significant progress has been made in the field of thermophotovoltaics, with efficiency recently rising to over 40% due to improvements in cell design and material quality, higher emitter temperatures, and better spectral management.…
The purpose of this study was to investigate how the entropy of a neuron cell can be measured using membrane ion current signals, which were recorded from neurons in the mouse medial prefrontal cortex (mPFC). The sample entropy and the…
The electric dipole moment of an electron (eEDM) is one of the sensitive probes of physics beyond the standard model. The possible existence of the eEDM gives rise to an experimentally observed energy shift, which is proportional to the…
Since its origin in the thermodynamics of the 19th century, the concept of entropy has also permeated other fields of physics and mathematics, such as Classical and Quantum Statistical Mechanics, Information Theory, Probability Theory,…
Machine learning materials properties measured by experiments is valuable yet difficult due to the limited amount of experimental data. In this work, we use a multi-fidelity random forest model to learn the experimental formation enthalpy…
A model of low-temperature polar liquids is constructed that accounts for configurational heat capacity, entropy, and the effect of a strong electric field on the glass transition. The model is based on Pad{\'e}-truncated perturbation…
Heat, work and entropy production: the statistical distribution of such quantities are constrained by the fluctuation theorems (FT), which reveal crucial properties about the nature of non-equilibrium dynamics. In this paper we report…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…