A statistical approach for atomistic calculations of vacancy formation energy and chemical potentials in concentrated solid-solution alloys
Sign Up to like & getrecommendations! Published in 2021 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2021.110308
Abstract: Abstract This article presents a statistical approach for atomistic calculations of vacancy formation energy, which is expected to exhibit a probability distribution in concentrated solid-solution alloys, due to the variation in atomic environment. Demonstrated using… read more here.
Keywords: chemical potentials; formation energy; vacancy; vacancy formation ... See more keywords
Leaching model of radionuclides in metal-organic framework particles
Sign Up to like & getrecommendations! Published in 2022 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2021.110886
Abstract: Abstract Metal-organic frameworks (MOFs) have been used to sequester radionuclides and seal them inside of porous scaffolds using postsynthetic modification procedures. Experiments show that certain Zr-MOF with different capping linkers significantly affects the radionuclide release… read more here.
Keywords: model radionuclides; leaching model; metal organic; model ... See more keywords
Improving the accuracy of computing chemical potentials in CFCMC simulations
Sign Up to like & getrecommendations! Published in 2019 at "Molecular Physics"
DOI: 10.1080/00268976.2019.1631497
Abstract: ABSTRACT The CFCMC simulation methodology considers an expanded ensemble to solve the problem of low insertion/deletion acceptance probabilities in open ensembles. It allows for a direct calculation of the chemical potential by binning of the… read more here.
Keywords: fractional molecules; accuracy computing; improving accuracy; boltzmann averages ... See more keywords
A new approach to the solubility in aqueous salt solutions
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Engineering Communications"
DOI: 10.1080/00986445.2018.1517756
Abstract: Abstract The paper develops a new approach to the analysis of a solid–liquid phase diagram in terms of the chemical potentials of the single phases. The approach stems from the basic hypothesis that chemical potentials… read more here.
Keywords: approach solubility; new approach; approach; chemical potentials ... See more keywords
Lattice-based equation of state at finite baryon number, electric charge, and strangeness chemical potentials
Sign Up to like & getrecommendations! Published in 2019 at "Physical Review C"
DOI: 10.1103/physrevc.100.064910
Abstract: We construct an equation of state for Quantum Chromodynamics (QCD) at finite temperature and chemical potentials for baryon number $B$, electric charge $Q$ and strangeness $S$. We use the Taylor expansion method, up to the… read more here.
Keywords: chemical potentials; electric charge; baryon number; equation state ... See more keywords
Second order cumulants of conserved charge fluctuations revisited: Vanishing chemical potentials
Sign Up to like & getrecommendations! Published in 2021 at "Physical Review D"
DOI: 10.1103/physrevd.104.074512
Abstract: We update lattice QCD results for second order cumulants of conserved charge fluctuations and correlations at non-zero temperature and vanishing values of the conserved charge chemical potentials. We compare these results to hadron resonance gas… read more here.
Keywords: chemical potentials; conserved charge; order cumulants; second order ... See more keywords
Estimates on the convergence of expansions at finite baryon chemical potentials
Sign Up to like & getrecommendations! Published in 2024 at "Physical Review D"
DOI: 10.1103/physrevd.110.016008
Abstract: Convergence of three different expansion schemes at finite baryon chemical potentials, including the conventional Taylor expansion, the Padé approximants, and the T′ expansion proposed recently in lattice QCD simulations, have been investigated in a low… read more here.
Keywords: chemical potentials; expansion; finite baryon; convergence ... See more keywords
The truth and beauty of chemical potentials
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Metamorphic Geology"
DOI: 10.1111/jmg.12484
Abstract: This essay in honour of Mike Brown addresses aspects of chemical equilibrium and equilibration in rocks, with a focus on the role that chemical potentials play. Chemical equilibrium is achieved by diffusive flattening of chemical… read more here.
Keywords: equilibration volume; chemical potentials; equilibration; equilibrium ... See more keywords
Challenges in the use of atomistic simulations to predict solubilities of drug-like molecules.
Sign Up to like & getrecommendations! Published in 2018 at "F1000Research"
DOI: 10.12688/f1000research.14960.1
Abstract: Background: Solubility is a physical property of high importance to the pharmaceutical industry, the prediction of which for potential drugs has so far been a hard task. We attempted to predict the solubility of acetylsalicylic acid (ASA)… read more here.
Keywords: energy; drug; energy model; solubility ... See more keywords