Computing properties of the hydrogen dissociation reaction in and away from equilibrium

References

• Fogler HS . Elements of chemical reaction engineering. Boston, MA: Prentice Hall International; 2006.
   Google Scholar
• Saumon D , Chabrier G . Fluid hydrogen at high density: the plasma phase transition. Phys. Rev. Lett. 1989;62:2397–2400.
   PubMed Web of Science ®Google Scholar
• Sawada K , Fujimoto T . Effective ionization and dissociation rate coefficients of molecular hydrogen in plasma. J. Appl. Phys. 1995;78:2913–2924.
   Web of Science ®Google Scholar
• Magro WR , Ceperley DM , Pierleoni C , et al . Molecular dissociation in hot, dense hydrogen. Phys. Rev. Lett. 1996;76:1240–1243.
   PubMed Web of Science ®Google Scholar
• Ward TL , Dao T . Model of hydrogen permeation behavior in palladium membranes. J. Mem. Sci. 1999;153:211–231.
   Web of Science ®Google Scholar
• Skorpa R , Voldsund M , Takla M , et al . Assessing the coupled heat and mass transport of hydrogen through a palladium membrane. J. Mem. Sci. 2012;394--395:131–139.
   Web of Science ®Google Scholar
• Langmuir I . The dissociation of hydrogen into atoms. J. Am. Chem. Soc. 1912;34:860–877.
   Google Scholar
• Lide DR . CRC handbook of chemistry and physics. 85th ed. Boca Raton: CRC Press; 2004.
   Google Scholar
• Holleman AF , Wiberg E , Wiberg N . Inorganic chemistry. San Diego, CA: Academic Press; 2001.
   Google Scholar
• Kohen D , Tully JC , Stillinger FH . Modeling the interaction of hydrogen with silicon surfaces. Surface Sci. 1998;397:225–236.
   Web of Science ®Google Scholar
• Skorpa R , Simon J-M , Bedeaux D , et al . Equilibrium properties of the reaction {H}{H}. Phys. Chem. Chem. Phys. 2013;6:1227–1237.
   Google Scholar
• Skorpa R , Simon JM , Bedeaux D , et al . The reaction enthalpy of hydrogen dissociation calculated with the small system method from simulation of molecular fluctuations. Phys. Chem. Chem. Phys. 2015;16:19681–19693.
   Web of Science ®Google Scholar
• Skorpa R , Vlugt TJH , Bedeaux D , et al . Diffusion of heat and mass in a chemically reacting mixture away from equilibrium. J. Phys. Chem. C. 2015;119:12838–12847.
   Web of Science ®Google Scholar
• Hafskjold B , Ikeshoji T . Partial specific quantities computed by nonequilibrium molecular dynamics. Fluid Phase Equilib. 1995;104:173–184.
   Web of Science ®Google Scholar
• Schnell SK , Vlugt TJH , Simon JM , et al . Thermodynamics of small systems embedded in a reservoir: a detailed analysis of finite size effects. Mol. Phys. 2012;110:1069–1079.
   Web of Science ®Google Scholar
• Schnell SK , Vlugt TJH , Simon J-M , et al . Thermodynamics of a small system in a reservoir. Chem. Phys. Lett. 2011;504:199–201.
   Web of Science ®Google Scholar
• Schnell SK , Liu X , Simon J-M , et al . Calculating thermodynamic properties from fluctuations at small scales. J. Phys. Chem. B. 2011;115:10911–10918.
   PubMed Web of Science ®Google Scholar
• de Groot SR , Mazur P . Non-equilibrium thermodynamics. New York (NY): Dover Publications; 1984.
   Google Scholar
• Xu J , Kjelstrup S , Bedeaux D . Molecular dynamics simulations of a chemical reaction; conditions for local equilibrium in a temperature gradient. Phys. Chem. Chem. Phys. 2006;8:2017–2027.
   PubMed Web of Science ®Google Scholar
• Xu J , Kjelstrup S , Bedeaux D , et al . Transport properties of 2{F}{F} in a temperature gradient as studied by molecular dynamics simulations. Phys. Chem. Chem. Phys. 2007;9:969–981.
   PubMed Web of Science ®Google Scholar
• Xu J , Kjelstrup S , Bedeaux D , et al . The heat of transfer in a chemical reaction at equilibrium. J. Non-Equilibr. Thermodyn. 2007;32:341–349.
   Web of Science ®Google Scholar
• Schnell SK , Skorpa R , Bedeaux D , et al . Partial molar enthalpies and partial molar reaction enthalpies from equilibrium molecular dynamics simulation. J. Chem. Phys. 2014;141:144501.
   PubMed Web of Science ®Google Scholar
• Stillinger FH , Weber TA . Molecular dynamics simulation for chemically reactive substances. fluorine. J. Chem. Phys. 1988;8:5123–5133.
   Web of Science ®Google Scholar
• Diedrich DL , Anderson JB . An accurate quantum Monte Carlo calculation of the barrier height for the reaction H +H = H + H. Science. 1992;258:786–788.
   PubMed Web of Science ®Google Scholar
• Diedrich DL , Anderson JB . Exact quantum Monte Carlo calculations of the potential energy surface for the reaction H +H H + H. J. Chem. Phys. 1994;100:8089–8095.
   Web of Science ®Google Scholar
• Reed DA , Erlich G . Surface diffusion, atomic jump rates and thermodynamics. Surface Sci. 1981;102:588–609.
   Web of Science ®Google Scholar
• Kirkwood JG , Buff FP . The statistical mechanical theory of solutions. I. J. Chem. Phys. 1951;19:774–778.
   Web of Science ®Google Scholar
• Krüger P , Schnell SK , Bedeaux D , et al . Kirkwood-Buff integrals for finite volumes. 2013;4:235–238.
   Google Scholar
• Onsager L . Reciprocal relations in irreversible processes. I. Phys. Rev. 1931;37:405–426.
   Google Scholar
• Onsager L . Reciprocal relations in irreversible processes. II. Phys. Rev. 1931;38:2265–2279.
   Google Scholar
• Kjelstrup S , Bedeaux D . Non-equilibrium thermodynamics for engineers. Singapore: World Scientific; 2010.
   Google Scholar
• Müller-Plathe F . A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity. J. Chem. Phys. 1997;106:6082–6085.
   Web of Science ®Google Scholar
• Ben-Naim A . A molecular theory of solutions. Oxford: Oxford University Press; 2006.
   Google Scholar
• Butler JN , Brokaw RS . Thermal conductivity of gas mixtures in chemical equilibrium. J. Chem. Phys. 1957;26:1636–1643.
   Web of Science ®Google Scholar
• Uribe FJ , Mason EA , Kestin J . Thermal conductivity of nine polyatomic gasses at low density. J. Phys. Chem. Ref. Data. 1990;19:1123–1137.
   Web of Science ®Google Scholar
• van Duin ACT , Dasgupta S , Lorant F , et al . Reaxff: a reactive force field for hydrocarbons. J. Phys. Chem. A. 2001;105:9396–9409.
   Web of Science ®Google Scholar