2015
DOI: 10.1021/acs.jpcb.5b06389
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Optimizing Noble Gas–Water Interactions via Monte Carlo Simulations

Abstract: In this work we present optimized noble gas-water Lennard-Jones 6-12 pair potentials for each noble gas. Given the significantly different atomic nature of water and the noble gases, the standard Lorentz-Berthelot mixing rules produce inaccurate unlike molecular interactions between these two species. Consequently, we find simulated Henry's coefficients deviate significantly from their experimental counterparts for the investigated thermodynamic range (293-353 K at 1 and 10 atm), due to a poor unlike potential… Show more

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Cited by 20 publications
(15 citation statements)
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“…he preise knowledge of phse equilirium ehvior is essentil for the design of numerous hemil engineering pplitionsD suh s distilltionD pervportionD E nd desorptionF 1,2 ispeilly phse equilirium dt of mixtures re ruil for the industry nd the suessful implementtion of vrious reserh projetsD 3,4 ut re often not ville for the relevnt systemsF gonsequentlyD further investigtion of these properties is neessry to inrese the opertionl rnge of existing pplitions s well s for the development of innovtive produts nd proessesF 5 sn this wyD resoures n e svedD supporting sustinle tretE ment of the environmentF sn this ontextD growing interest in the utiliztion of nole gses in tehnil pplitions n e oserved euse of their hemil inertnessD ut lso due to their unique physil properties tht llow for their usge in eletronis nd espeilly in the (eld of lightingF 6 woreoverD in onjuntion with nonEtoxiityD these hrteristis led to n inresing interest for the use of nole gses in mediine nd phrmeutisF 7 por mny pplitionsD the soluility of nole gses in liquidsD whih n e desried y mens of renry9s lwD 8 is of prtiulr interestF 9 roweverD gs soluility dt for relevnt solvents hve only een reported for limited temperture rngeF sn preeding pulitions of our groupD 10,11 renry9s lw onstnt dt for the solutes helium @reA nd rgon @erA in propnEPEol @PEryrA were determined over temperture rnge from PSR to RVP u y experiment nd moleulr simultionF hese experiments were ontinued in the present workD onsidering neon @xeAD krypton @urA nd xenon @eA in…”
Section: Introductionmentioning
confidence: 99%
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“…he preise knowledge of phse equilirium ehvior is essentil for the design of numerous hemil engineering pplitionsD suh s distilltionD pervportionD E nd desorptionF 1,2 ispeilly phse equilirium dt of mixtures re ruil for the industry nd the suessful implementtion of vrious reserh projetsD 3,4 ut re often not ville for the relevnt systemsF gonsequentlyD further investigtion of these properties is neessry to inrese the opertionl rnge of existing pplitions s well s for the development of innovtive produts nd proessesF 5 sn this wyD resoures n e svedD supporting sustinle tretE ment of the environmentF sn this ontextD growing interest in the utiliztion of nole gses in tehnil pplitions n e oserved euse of their hemil inertnessD ut lso due to their unique physil properties tht llow for their usge in eletronis nd espeilly in the (eld of lightingF 6 woreoverD in onjuntion with nonEtoxiityD these hrteristis led to n inresing interest for the use of nole gses in mediine nd phrmeutisF 7 por mny pplitionsD the soluility of nole gses in liquidsD whih n e desried y mens of renry9s lwD 8 is of prtiulr interestF 9 roweverD gs soluility dt for relevnt solvents hve only een reported for limited temperture rngeF sn preeding pulitions of our groupD 10,11 renry9s lw onstnt dt for the solutes helium @reA nd rgon @erA in propnEPEol @PEryrA were determined over temperture rnge from PSR to RVP u y experiment nd moleulr simultionF hese experiments were ontinued in the present workD onsidering neon @xeAD krypton @urA nd xenon @eA in…”
Section: Introductionmentioning
confidence: 99%
“…where ρ s is the sturted liquid density of the solventD T the temperture nd k B foltzmnn9s onstntF o smple stte of in(nite dilutionD simultions of pure solvents were onduted in the N pT ensemleD while the solutes were only inserted s test prtiles with idom9s 8 Vrabec et al 9 and Mick et al 10 Statistical uncertainties are denoted by δH i . Table S 6: Henry's law constant data from molecular simulation for noble gases in ethanol, employing molecular force eld models for the solutes from Vrabec et al, 9 Mick et al 10…”
Section: Introductionmentioning
confidence: 99%
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“…Thirdly, a mixture of gas and oxygen vs. pure gas, as used here. Finally, the inability of xenon to protect the graft in hypoxic conditions as observed here may be related to the fact that its diffusion coefficient is lower than that of argon in kidney [ 32 ], which influences the gas exchange process that occurs during storage, and following transplantation and blood flow restoration. Performing oxygen gradient analysis within the transplant using a tissue oxygen monitoring cell would be interesting to determine oxygen concentration after storage and oxygen diffusion after reperfusion, two processes that may explain the discrepant effects induced by argon and xenon.…”
Section: Discussionmentioning
confidence: 99%
“…We have also evaluated the binding energies per atom (BEPA) by dividing the total binding energy with the cluster size. The numerical values of the Lennard-Jones parameters [52,53] employed in our calculations are given in Table S1 of the Supporting Information.…”
Section: Methodsmentioning
confidence: 99%