Kirkwood-Buff integrals for finite volumes

Journal of Physical Chemistry Letters

Volumn 4, Issue 2, 2013, Pages 235-238

  Krüger, Peter ^a   Schnell, Sondre K ^b   Bedeaux, Dick ^c   Kjelstrup, Signe ^b,c   Vlugt, Thijs J H ^b   Simon, Jean Marc ^a  

^a UNIVERSITÉ DE BOURGOGNE   (France)

^b DELFT UNIVERSITY OF TECHNOLOGY   (Netherlands)

^c NORWEGIAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Norway)

Author keywords

Chemical and Dynamical Processes in Solution; Liquids

Indexed keywords

CLOSED SYSTEMS; DYNAMICAL PROCESS; FINITE VOLUME; HYPER-SPHERES; INFINITE SYSTEM; INVERSE SYSTEM; KIRKWOOD-BUFF INTEGRALS; MOLECULAR DYNAMICS SIMULATIONS; THREE DIMENSIONS;

CHEMISTRY; LIQUIDS; PHYSICAL CHEMISTRY;

MOLECULAR DYNAMICS;

EID: 84872712296     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz301992u     Document Type: Article

References (15)

1. Kirkwood, J. G.; Buff, F. P. The Statistical Mechanical Theory of Solutions I J. Chem. Phys. 1951, 19, 774-777
2. Ben-Naim, A. Molecular Theory of Solutions: Oxford University Press: Oxford, U.K., 2005.
3. Lynch, G. C.; Perkyns, J. S.; Pettitt, B. M. Kirkwood-Buff Thermodynamics Derived from Grand-Canonical Molecular Dynamics and DRISM Calculations J. Comput. Phys. 1999, 151, 135-145
4. Nichols, J. W.; Moore, S. G.; Wheeler, D. R. Improved Implementation of Kirkwood-Buff Solution Theory in Periodic Molecular Simulations Phys. Rev. E 2009, 80, 051203
5. Wedberg, R.; O'Connell, J. P.; Peters, G. H.; Abildskov, J. Accurate Kirkwood-Buff Integrals from Molecular Simulations Mol. Simul. 2010, 36, 1243
6. Giorgini, S.; Pitaevskii, L. P.; Stringari, S. Anomalous Fluctuations of the Condensate in Interacting Bose Gases Phys. Rev. Lett. 1998, 80, 5040-5043
7. Kirkwood, J. G.; Boggs, E. M. The Radial Distribution Function in Liquids J. Chem. Phys. 1942, 10, 394-402
8. Verlet, L. Computer Experiments on Classical Fluids II. Equilibrium Correlation Functions Phys. Rev. 1968, 165, 201-214
9. Salacuse, J. J.; Denton, A. R.; Egelstaff, P. A. Finite-Size Effects in Molecular Dynamics Simulations: Static Structure Factor and Compressibility I. Theoretical Method Phys. Rev. E 1996, 53, 2382-2389
10. Schnell, S. K.; Liu, X.; Simon, J. M.; Bardow, A.; Bedeaux, D.; Vlugt, T. J. H.; Kjelstrup, S. Calculating Thermodynamic Properties from Fluctuations at Small Scales J. Phys. Chem. B 2011, 115, 10911-10918
11. Schnell, S. K.; Vlugt, T. J. H.; Simon, J. M.; Bedeaux, D.; Kjelstrup, S. Thermodynamics of a Small System in a μ, V, T Reservoir Chem. Phys. Lett. 2011, 504, 199-201
12. Schnell, S. K.; Vlugt, T. J. H.; Simon, J. M.; Bedeaux, D.; Kjelstrup, S. Thermodynamics of Small Systems Embedded in a Reservoir: A Detailed Analysis of Finite Size Effects Mol. Phys. 2012, 110, 1069-1079
13. Liu, X.; Martin-Calvo, A.; McGarrity, E.; Schnell, S. K.; Calero, S.; Simon, J. M.; Bedeaux, D.; Kjelstrup, S.; Bardow, A.; Vlugt, T. J. H. Fick Diffusion Coefficients in Ternary Liquid Systems from Equilibrium Molecular Dynamics Simulations Ind. Eng. Chem. Res. 2012, 51, 10247-10258
14. Floquet, N.; Simon, J. M.; Coulomb, J. P.; Bellat, J. P.; Weber, G.; Andre, G. Heptane Adsorption in Silicalite-1: Molecular Dynamics Simulation Microporous Mesoporous Mater. 2009, 122, 61-71
15. Hansen, J.-P.; McDonald, I. Theory of Simple Liquids, 3 rd ed.; Elsevier: Amsterdam, 2006.