The excess free energy of a liquid relative to an Einstein crystal reference state is calculated without going through a first-order phase transition. This is accomplished by going through an arrested glassy state to avoid a direct liquid to gas or liquid to crystal transition. The method is demonstrated by calculating the free energy difference between liquid water and ice Ih using the TIP4P and WAIL water models. TIP4P ice Ih melts at 232 ± 1 K, in close agreement with other estimates in the literature. WAIL ice melts at 272 ± 1 K, in good agreement with that of real water, which serves as a good validation of the quality of the WAIL model. The glassy intermediate method is easy to implement and amicable to parallel executions. We expect this method to have broad applications for calculating the liquid excess free energies for other materials.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.jpcb.9b06840 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Solvent-Environment Dependence of the Excess Chemical Potential and Its Computation Scheme Formulated through Error Minimization.
J Chem Theory Comput
January 2025
Division of Chemical Engineering, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan.
Solvent environment may significantly affect the equilibria involving flexible solute species, such as proteins and polymers. In the present work, a computation scheme is formulated for the change in the excess chemical potential of a flexible solute molecule upon variation of the solvent condition. The formulation adopts the scheme of error minimization in parallel to the method of Bennett acceptance ratio, and an exact expression is presented that provides the change in the excess chemical potential from solvation free energies computed in two solvent conditions of interest.
View Article and Find Full Text PDFMachine-Learning Modeling of Elemental Ferroelectric Bismuth Monolayer.
Phys Rev Lett
December 2024
Xi'an Jiaotong University, School of Microelectronics & State Key Laboratory for Mechanical Behavior of Materials, Xi'an 710049, China.
The bismuth monolayer has recently been experimentally identified as a novel platform for the investigation of two-dimensional single-element ferroelectric system. Here, we model the potential energy surface of a bismuth monolayer by employing a message-passing neural network and achieve an error smaller than 1.2 meV per atom.
View Article and Find Full Text PDFDistinguishing Charged Lepton Flavor Violation Scenarios with Inelastic μ→e Conversion.
Phys Rev Lett
December 2024
University of California, Department of Physics, Berkeley, California 94720, USA.
The Mu2e and COMET experiments are expected to improve existing limits on charged lepton flavor violation (CLFV) by roughly 4 orders of magnitude. μ→e conversion experiments are typically optimized for electrons produced without nuclear excitation, as this maximizes the electron energy and minimizes backgrounds from the free decay of the muon. Here we argue that Mu2e and COMET will be able to extract additional constraints on CLFV from inelastic μ→e conversion, given the ^{27}Al target they have chosen and backgrounds they anticipate.
View Article and Find Full Text PDFSecond Law of Thermodynamics without Einstein Relation.
Phys Rev Lett
December 2024
Tel Aviv University, School of Mechanical Engineering and Center for Physics and Chemistry of Living Systems, 69978 Tel Aviv, Israel.
Materials that are constantly driven out of thermodynamic equilibrium, such as active and living systems, typically violate the Einstein relation. This may arise from active contributions to particle fluctuations which are unrelated to the dissipative resistance of the surrounding medium. We show that in these cases the widely used relation between informatic entropy production and heat dissipation does not hold.
View Article and Find Full Text PDFHarmless and efficient nickel enrichment from nickel-containing waste slag using vitrification technology.
Environ Sci Pollut Res Int
January 2025
Qingdao Qingli Environmental Protectionquipmen Co, LTD, Jiaozhou, 266300, China.
With the growing demand for nickel in the stainless steel and battery industries, conventional methods of extracting nickel from ores face challenges such as high production costs and environmental concerns. This study proposes a new process for the recovery of nickel metal and the production of nickel-iron alloys from nickel-bearing scrap. The reduction rates of nickel and iron oxides were investigated by optimizing the roasting temperature, time, and C/O ratio, and the process was optimized using response surface methodology (RSM).
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!