The Statistical Mechanics of Solution-Phase Nucleation …
121
19. Gebauer D, Raiteri P, Gale JD, Cölfen H (2018) On classical and non-classical views on
nucleation. Am J Sci 318:969–988
20. Duignan TT, Baer MD, Mundy CJ (2016) Ions interacting in solution: moving from intrinsic
to collective properties. Curr Opin Colloid Interface Sci 23:58–65
21. Becke AD (1988) Density-functional exchange-energy approximation with correct asymptoticbehavior. Phys Rev A 38:3098–3100
22. Grimme S (2004) Accurate description of van der Waals complexes by density functional
theory including empirical corrections. J Comput Chem 25:1463–1473
23. Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy formula
into a functional of the electron-density. Phys Rev B 37:785–789
24. Raiteri P, Gale JD, Quigley D, Rodger PM (2010) Derivation of an accurate force-field for
simulating the growth of calcium carbonate from aqueous solution: a new model for the calcite
water interface. J Phys Chem C 114:5997–6010
25. Raiteri P, Demichelis R, Gale JD (2015) Thermodynamically consistent force field for molecular dynamics simulations of alkaline-earth carbonates and their aqueous speciation. J Phys
Chem C 119:24447–24458
26. Kelton K, Greer A (2010) The classical theory (Chap. 2). In: Kelton K, Greer A (eds) Nucleation
in condensed matter, Pergamon materials series, vol 15. Pergamon, pp 19–54
27. Jiang H, Haji-Akbari A, Debenedetti PG, Panagiotopoulos AZ (2018) Forward flux sampling
calculation of homogeneous nucleation rates from aqueous NaCl solutions. J Chem Phys
148:044505
28. Chen B, Siepmann JI (2001) Improving the efficiency of the aggregation-volume-bias Monte
Carlo algorithm. J Phys Chem B 105:11275–11282
29. Chen B, Siepmann JI, Oh KJ, Klein ML (2001) Aggregation-volume-bias Monte Carlo simulations of vapor-liquid nucleation barriers for Lennard-Jonesium. J Chem Phys 115:10903–10913
30. Siepmann JI, Frenkel D (1992) Configurational bias Monte Carlo: a new sampling scheme for
flexible chains. Mol Phys 75:59–70
31. Stillinger FH (1963) Rigorous basis of the Frenkel-Band theory of association equilibrium. J
Chem Phys 38:1486–1494
32. Plummer LN, Busenberg E (1982) The solubilities of calcite, aragonite and vaterite in CO 2 -
H 2 O solutions between 0 and 90 ◦ C, and an evaluation of the aqueous model for the system
CaCO 3 -CO 2 -H 2 O. Geochim Cosmochim Acta 46:1011–1040
33. Wedekind J, Reguera D (2007) What is the best definition of a liquid cluster at the molecular
scale? J Chem Phys 127:154516
34. Lee JK, Barker JA, Abraham FF (1973) Theory and Monte Carlo simulation of physical clusters
in the imperfect vapor. J Chem Phys 58:3166–3180
35. Wallace AF, Hedges LO, Fernandez-Martinez A, Raiteri P, Gale JD, Waychunas GA, Whitelam S, Banfield JF, De Yoreo JJ (2013) Microscopic evidence for liquid-liquid separation in
supersaturated CaCO 3 solutions. Science 341:885–889
36. Kathmann SM, Schenter GK, Garrett BC (2004) Multicomponent dynamical nucleation theory
and sensitivity analysis. J Chem Phys 120:9133–9141
37. Kathmann SM, Schenter GK, Garrett BC (2002) Understanding the sensitivity of nucleation
kinetics: a case study on water. J Chem Phys 116:5046–5057
38. Lassin A, André L, Devau N, Lach A, Beuvier T, Gibaud A, Gaboreau S, Azaroual M (2018)
Dynamics of calcium carbonate formation: Geochemical modeling of a two-step mechanism.
Geochim Cosmochim Acta 240:236–254
39. Hale BN (1996) Monte Carlo calculations of effective surface tension for small clusters. Aust
J Phys 49:425–434
40. Bolze J, Peng B, Dingenouts N, Panine P, Narayanan T, Ballauff M (2002) Formation and
growth of amorphous colloidal CaCO 3 precursor particles as detected by time-resolved SAXS.
Langmuir 18:8364–8369
41. Bolze J, Pontoni D, Ballauff M, Narayanan T, Cölfen H (2004) Time-resolved SAXS study
of the effect of a double hydrophilic block-copolymer on the formation of CaCO 3 from a
supersaturated salt solution. J Colloid Interf Sci 277:84–94
121
19. Gebauer D, Raiteri P, Gale JD, Cölfen H (2018) On classical and non-classical views on
nucleation. Am J Sci 318:969–988
20. Duignan TT, Baer MD, Mundy CJ (2016) Ions interacting in solution: moving from intrinsic
to collective properties. Curr Opin Colloid Interface Sci 23:58–65
21. Becke AD (1988) Density-functional exchange-energy approximation with correct asymptoticbehavior. Phys Rev A 38:3098–3100
22. Grimme S (2004) Accurate description of van der Waals complexes by density functional
theory including empirical corrections. J Comput Chem 25:1463–1473
23. Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy formula
into a functional of the electron-density. Phys Rev B 37:785–789
24. Raiteri P, Gale JD, Quigley D, Rodger PM (2010) Derivation of an accurate force-field for
simulating the growth of calcium carbonate from aqueous solution: a new model for the calcite
water interface. J Phys Chem C 114:5997–6010
25. Raiteri P, Demichelis R, Gale JD (2015) Thermodynamically consistent force field for molecular dynamics simulations of alkaline-earth carbonates and their aqueous speciation. J Phys
Chem C 119:24447–24458
26. Kelton K, Greer A (2010) The classical theory (Chap. 2). In: Kelton K, Greer A (eds) Nucleation
in condensed matter, Pergamon materials series, vol 15. Pergamon, pp 19–54
27. Jiang H, Haji-Akbari A, Debenedetti PG, Panagiotopoulos AZ (2018) Forward flux sampling
calculation of homogeneous nucleation rates from aqueous NaCl solutions. J Chem Phys
148:044505
28. Chen B, Siepmann JI (2001) Improving the efficiency of the aggregation-volume-bias Monte
Carlo algorithm. J Phys Chem B 105:11275–11282
29. Chen B, Siepmann JI, Oh KJ, Klein ML (2001) Aggregation-volume-bias Monte Carlo simulations of vapor-liquid nucleation barriers for Lennard-Jonesium. J Chem Phys 115:10903–10913
30. Siepmann JI, Frenkel D (1992) Configurational bias Monte Carlo: a new sampling scheme for
flexible chains. Mol Phys 75:59–70
31. Stillinger FH (1963) Rigorous basis of the Frenkel-Band theory of association equilibrium. J
Chem Phys 38:1486–1494
32. Plummer LN, Busenberg E (1982) The solubilities of calcite, aragonite and vaterite in CO 2 -
H 2 O solutions between 0 and 90 ◦ C, and an evaluation of the aqueous model for the system
CaCO 3 -CO 2 -H 2 O. Geochim Cosmochim Acta 46:1011–1040
33. Wedekind J, Reguera D (2007) What is the best definition of a liquid cluster at the molecular
scale? J Chem Phys 127:154516
34. Lee JK, Barker JA, Abraham FF (1973) Theory and Monte Carlo simulation of physical clusters
in the imperfect vapor. J Chem Phys 58:3166–3180
35. Wallace AF, Hedges LO, Fernandez-Martinez A, Raiteri P, Gale JD, Waychunas GA, Whitelam S, Banfield JF, De Yoreo JJ (2013) Microscopic evidence for liquid-liquid separation in
supersaturated CaCO 3 solutions. Science 341:885–889
36. Kathmann SM, Schenter GK, Garrett BC (2004) Multicomponent dynamical nucleation theory
and sensitivity analysis. J Chem Phys 120:9133–9141
37. Kathmann SM, Schenter GK, Garrett BC (2002) Understanding the sensitivity of nucleation
kinetics: a case study on water. J Chem Phys 116:5046–5057
38. Lassin A, André L, Devau N, Lach A, Beuvier T, Gibaud A, Gaboreau S, Azaroual M (2018)
Dynamics of calcium carbonate formation: Geochemical modeling of a two-step mechanism.
Geochim Cosmochim Acta 240:236–254
39. Hale BN (1996) Monte Carlo calculations of effective surface tension for small clusters. Aust
J Phys 49:425–434
40. Bolze J, Peng B, Dingenouts N, Panine P, Narayanan T, Ballauff M (2002) Formation and
growth of amorphous colloidal CaCO 3 precursor particles as detected by time-resolved SAXS.
Langmuir 18:8364–8369
41. Bolze J, Pontoni D, Ballauff M, Narayanan T, Cölfen H (2004) Time-resolved SAXS study
of the effect of a double hydrophilic block-copolymer on the formation of CaCO 3 from a
supersaturated salt solution. J Colloid Interf Sci 277:84–94