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
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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
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