Homogeneous Nucleation of [dmim+][Cl−] from its Supercooled Liquid Phase: A Molecular Simulation Study (original) (raw)
References
Tesfai, A., El-Zahab, B., Bwambok, D.K., Baker, G.A., Fakayode, S.O., Lowry, M., Warner, I.M.: Controllable formation of ionic liquid micro- and nanoparticles via a melt-emulsion-quench approach. Nano Lett. 8, 897–901 (2008) ArticleCAS Google Scholar
Tesfai, A., El-Zahab, B., Kelley, A.T., Li, M., Garno, J.C., Baker, G.A., Warner, I.M.: Magnetic and nonmagnetic nanoparticles from a group of uniform materials based on organic salts. ACS Nano 3, 3244–3250 (2009) ArticleCAS Google Scholar
Bwambok, D.K., El-Zahab, B., Challa, S.K., Li, M., Chandler, L., Baker, G.A., Warner, I.M.: Near-Infrared fluorescent NanoGUMBOS for biomedical imaging. ACS Nano 3, 3854–3860 (2009) ArticleCAS Google Scholar
Das, S., Bwambok, D., El-Zahab, B., Monk, J., de Rooy, S.L., Challa, S., Li, M., Hung, F.R., Baker, G.A., Warner, I.M.: Nontemplated approach to tuning the spectral properties of cyanine-based fluorescent nanogumbos. Langmuir 26, 12867–12876 (2010) ArticleCAS Google Scholar
de Rooy, S.L., El-Zahab, B., Li, M., Das, S., Broering, E., Chandler, L., Warner, I.M.: Fluorescent one-dimensional nanostructures from a group of uniform materials based on organic salts. Chem. Commun. 47, 8916–8918 (2011) Article Google Scholar
Warner, I.M., El-Zahab, B., Siraj, N.: Perspectives on moving ionic liquid chemistry into the solid phase. Anal. Chem. 86, 7184–7191 (2014) ArticleCAS Google Scholar
Thomas, W.P.W.: Ionic Liquids in Synthesis. Wilet-VCH, Weinheim (2008) Google Scholar
Plechkova, N.V., Seddon, K.R.: Applications of ionic liquids in the chemical industry. Chem. Soc. Rev. 37, 123–150 (2008) ArticleCAS Google Scholar
Le Bideau, J., Viau, L., Vioux, A.: Ionogels, ionic liquid based hybrid materials. Chem. Soc. Rev. 40, 907–925 (2011) Article Google Scholar
Sha, M., Wu, G., Fang, H., Zhu, G., Liu, Y.: Liquid-to-solid phase transition of a 1,3-dimethylimidazolium chloride ionic liquid monolayer confined between graphite walls. J. Phys. Chem. C 112, 18584–18587 (2008) ArticleCAS Google Scholar
Sha, M., Wu, G., Liu, Y., Tang, Z., Fang, H.: Drastic phase transition in ionic liquid Dmim CI confined between graphite walls: new phase formation. J. Phys. Chem. C 113, 4618–4622 (2009) ArticleCAS Google Scholar
Pinilla, C., Del Popolo, M.G., Kohanoff, J., Lynden-Bell, R.M.: Polarization relaxation in an ionic liquid confined between electrified walls. J. Phys. Chem. B 111, 4877–4884 (2007) ArticleCAS Google Scholar
Pinilla, C., Del Popolo, M.G., Lynden-Bell, R.M., Kohanoff, J.: Structure and dynamics of a confined ionic liquid. topics of relevance to dye-sensitized solar cells. J. Phys. Chem. B 109, 17922–17927 (2005) ArticleCAS Google Scholar
Youngs, T.G.A., Hardacre, C.: Application of static charge transfer within an ionic-liquid force field and its effect on structure and dynamics. ChemPhysChem 9, 1548–1558 (2008) ArticleCAS Google Scholar
Hanke, C.G., Atamas, N.A., Lynden-Bell, R.M.: Solvation of small molecules in imidazolium ionic liquids: a simulation study. Green Chem. 4, 107–111 (2002) ArticleCAS Google Scholar
Del Popolo, M.G., Lynden-Bell, R.M., Kohanoff, J.: Ab initio molecular dynamics simulation of a room temperature ionic liquid. J. Phys. Chem. B 109, 5895–5902 (2005) Article Google Scholar
Buhl, M., Chaumont, A., Schurhammer, R., Wipff, G.: Ab initio molecular dynamics of liquid 1,3-dimethylimidazolium chloride. J. Phys. Chem. B 109, 18591–18599 (2005) Article Google Scholar
Monk, J., Singh, R., Hung, F.R.: Effects of Pore size and pore loading on the properties of ionic liquids confined inside nanoporous CMK-3 carbon materials. J. Phys. Chem. C 115, 3034–3042 (2011) ArticleCAS Google Scholar
Debenedetti, P.G.: Metastable Liquids: Concepts and Principles. Princeton University Press, Princeton, NJ (1996) Google Scholar
Kaschiev, D.: Nucleation: Basic Theory with Applications. Butterworth-Heinemann, Oxford (2000) Google Scholar
Price, S.L.: Computed crystal energy landscapes for understanding and predicting organic crystal structures and polymorphism. Acc. Chem. Res. 42, 117–126 (2008) Article Google Scholar
Erdemir, D., Lee, A.Y., Myerson, A.S.: Nucleation of crystals from solution: classical and two-step models. Acc. Chem. Res. 42, 621–629 (2009) ArticleCAS Google Scholar
Auer, S., Frenkel, D.: Quantitative prediction of crystal-nucleation rates for spherical colloids: a computational approach. Annu. Rev. Phys. Chem. 55, 333–361 (2004) ArticleCAS Google Scholar
Anwar, J., Zahn, D.: Uncovering molecular processes in crystal nucleation and growth by using molecular simulation. Angewandte Chemie-International Edition 50, 1996–2013 (2011) ArticleCAS Google Scholar
Palmer, J.C., Debenedetti, P.G.: Recent advances in molecular simulation: a chemical engineering perspective. AIChE J. 61, 370–383 (2015) ArticleCAS Google Scholar
TenWolde, P.R., RuizMontero, M.J., Frenkel, D.: Numerical calculation of the rate of crystal nucleation in a Lennard-Jones system at moderate undercooling. J. Chem. Phys. 104, 9932–9947 (1996) Google Scholar
Vehkamäki, H., Ford, I.J.: Critical cluster size and droplet nucleation rate from growth and decay simulations of Lennard-Jones clusters. J. Chem. Phys. 112, 4193–4202 (2000) Article Google Scholar
Auer, S., Frenkel, D.: Prediction of absolute crystal-nucleation rate in hard-sphere colloids. Nature 409, 1020–1023 (2001) ArticleCAS Google Scholar
Moroni, D., ten Wolde, P.R., Bolhuis, P.G.: Interplay between structure and size in a critical crystal nucleus. Phys. Rev. Lett. 94, 235703 (2005) Article Google Scholar
Trudu, F., Donadio, D., Parrinello, M.: Freezing of a Lennard-Jones fluid: from nucleation to spinodal regime. Phys. Rev. Lett. 97, 105701 (2006) Article Google Scholar
Desgranges, C., Delhommelle, J.: Insights into the molecular mechanism underlying polymorph selection. J. Am. Chem. Soc. 128, 15104–15105 (2006) ArticleCAS Google Scholar
Desgranges, C., Delhommelle, J.: Polymorph selection during the crystallization of Yukawa systems. J. Chem. Phys. 126, 054501 (2007) Article Google Scholar
Jungblut, S., Dellago, C.: Heterogeneous crystallization on tiny clusters. EPL (Europhysics Letters) 96, 56006 (2011) Article Google Scholar
Beckham, G.T., Peters, B.: Optimizing nucleus size metrics for liquid-solid nucleation from transition paths of near-nanosecond duration. J. Phys. Chem. Lett. 2, 1133–1138 (2011) ArticleCAS Google Scholar
Chkonia, G., Wölk, J., Strey, R., Wedekind, J., Reguera, D.: Evaluating nucleation rates in direct simulations. J. Chem. Phys. 130, 064505 (2009) Article Google Scholar
Radhakrishnan, R., Trout, B.L.: Nucleation of hexagonal ice (Ih) in liquid water. J. Am. Chem. Soc. 125, 7743–7747 (2003) ArticleCAS Google Scholar
Li, T., Donadio, D., Russo, G., Galli, G.: Homogeneous ice nucleation from supercooled water. Phys. Chem. Chem. Phys. 13, 19807–19813 (2011) ArticleCAS Google Scholar
Reinhardt, A., Doye, J.P.K.: Free energy landscapes for homogeneous nucleation of ice for a monatomic water model. J. Chem. Phys. 136, 054501 (2012) Article Google Scholar
Sanz, E., Vega, C., Espinosa, J.R., Caballero-Bernal, R., Abascal, J.L.F., Valeriani, C.: Homogeneous ice nucleation at moderate supercooling from molecular simulation. J. Am. Chem. Soc. 135, 15008–15017 (2013) ArticleCAS Google Scholar
Sear, R.P.: The non-classical nucleation of crystals: microscopic mechanisms and applications to molecular crystals, ice and calcium carbonate. Int. Mater. Rev. 57, 328–356 (2012) ArticleCAS Google Scholar
Andrey, V.B., Jamshed, A., Ruslan, D., Richard, H.: Challenges in molecular simulation of homogeneous ice nucleation. J. Phys.: Condens. Matter 20, 494243 (2008) Google Scholar
Reinhardt, A., Doye, J.P.K.: Note: homogeneous TIP4P/2005 ice nucleation at low supercooling. J. Chem. Phys. 139, 096102 (2013) Article Google Scholar
Joswiak, M.N., Duff, N., Doherty, M.F., Peters, B.: Size-dependent surface free energy and tolman-corrected droplet nucleation of TIP4P/2005 water. J. Phys. Chem. Lett. 4, 4267–4272 (2013) ArticleCAS Google Scholar
Holten, V., Limmer, D.T., Molinero, V., Anisimov, M.A.: Nature of the anomalies in the supercooled liquid state of the mW model of water. J. Chem. Phys. 138, 174501 (2013) Article Google Scholar
Valeriani, C., Sanz, E., Frenkel, D.: Rate of homogeneous crystal nucleation in molten NaCl. J. Chem. Phys. 122 (2005) Google Scholar
Quigley, D., Rodger, P.M.: Free energy and structure of calcium carbonate nanoparticles during early stages of crystallization. J. Chem. Phys. 128, 221101 (2008) ArticleCAS Google Scholar
Li, T., Donadio, D., Galli, G.: Nucleation of tetrahedral solids: a molecular dynamics study of supercooled liquid silicon. J. Chem. Phys. 131, 224519 (2009) Article Google Scholar
Yi, P., Rutledge, G.C.: Molecular simulation of crystal nucleation in n-octane melts. J. Chem. Phys. 131, 134902 (2009) Article Google Scholar
Saika-Voivod, I., Poole, P.H., Bowles, R.K.: Test of classical nucleation theory on deeply supercooled high-pressure simulated silica. J. Chem. Phys. 124, 224709 (2006) Article Google Scholar
Agarwal, V., Peters, B.: Nucleation near the eutectic point in a Potts-lattice gas model. J. Chem. Phys. 140, 084111 (2014) Article Google Scholar
Singh, M., Dhabal, D., Nguyen, A.H., Molinero, V., Chakravarty, C.: Triplet correlations dominate the transition from simple to tetrahedral liquids. Phys. Rev. Lett. 112, 147801 (2014) Article Google Scholar
Shah, M., Santiso, E.E., Trout, B.L.: Computer simulations of homogeneous nucleation of benzene from the melt. J. Phys. Chem. B 115, 10400–10412 (2011) ArticleCAS Google Scholar
Giberti, F., Salvalaglio, M., Mazzotti, M., Parrinello, M.: Insight into the nucleation of urea crystals from the melt. Chem. Eng. Sci. 121, 51–59 (2015) ArticleCAS Google Scholar
Yu, T.-Q., Chen, P.-Y., Chen, M., Samanta, A., Vanden-Eijnden, E., Tuckerman, M.: Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions. J. Chem. Phys. 140, 214109 (2014) Article Google Scholar
Samanta, A., Tuckerman, M.E., Yu, T.-Q.: E, W. Microscopic mechanisms of equilibrium melting of a solid. Science 346, 729–732 (2014) ArticleCAS Google Scholar
Pedersen, U.R., Hummel, F., Dellago, C.: Computing the crystal growth rate by the interface pinning method. J. Chem. Phys. 142, 044104 (2015) Google Scholar
Maragliano, L., Fischer, A., Vanden-Eijnden, E., Ciccotti, G.: String method in collective variables: minimum free energy paths and isocommittor surfaces. J. Chem. Phys. 125, 024106 (2006) Google Scholar
Vanden-Eijnden, E., Venturoli, M.: Revisiting the finite temperature string method for the calculation of reaction tubes and free energies. J. Chem. Phys. 130, 194103 (2009) Google Scholar
Maragliano, L., Vanden-Eijnden, E., Roux, B.: Free energy and kinetics of conformational transitions from voronoi tessellated milestoning with restraining potentials. J. Chem. Theory Comput. 5, 2589–2594 (2009) ArticleCAS Google Scholar
Vanden-Eijnden, E., Venturoli, M.: Markovian milestoning with Voronoi tessellations. J. Chem. Phys. 130, 194101 (2009) Article Google Scholar
Ovchinnikov, V., Karplus, M., Vanden-Eijnden, E.: Free energy of conformational transition paths in biomolecules: the string method and its application to myosin VI. J. Chem. Phys. 134, 085103 (2011) Article Google Scholar
Miller, T.F., III; Vanden-Eijnden, E., Chandler, D.: Solvent coarse-graining and the string method applied to the hydrophobic collapse of a hydrated chain. In: Proceedings of the National Academy of Sciences of the United States of America, vol. 104, pp. 14559–14564 (2007) Google Scholar
Santiso, E.E., Trout, B.L.: A general set of order parameters for molecular crystals. J. Chem. Phys. 134, 064109 (2011) Article Google Scholar
Santiso, E.E., Trout, B.L.: A general method for molecular modeling of nucleation from the melt. J. Chem. Phys. 143, 174109 (2015) Google Scholar
He, X., Shen, Y., Hung, F.R., Santiso, E.E.: Molecular simulation of homogeneous nucleation of crystals of an ionic liquid from the melt. J. Chem. Phys. 143, 124506 (2015) Article Google Scholar
Barducci, A., Bonomi, M., Parrinello, M.: Metadynamics. Wiley Interdis. Rev. Comput. Mol. Sci. 1, 826–843 (2011) ArticleCAS Google Scholar
Allen, F.H.: The Cambridge structural database: a quarter of a million crystal structures and rising. Acta Crystallographica Sect. B-Struct. Sci. 58, 380–388 (2002) Article Google Scholar
Arduengo, A.J., Dias, H.V.R., Harlow, R.L., Kline, M.: Electronic stabilization of nucleophilic carbenes. J. Am. Chem. Soc. 114, 5530–5534 (1992) ArticleCAS Google Scholar
Lopes, J.N.C., Deschamps, J., Padua, A.A.H.: Modeling ionic liquids using a systematic all-atom force field. J. Phys. Chem. B 108, 2038–2047 (2004) ArticleCAS Google Scholar
Canongia Lopes, J.N., Padua, A.A.H.: Molecular force field for ionic liquids III: Imidazolium, pyridinium, and phosphonium cations; chloride, bromide, and dicyanamide anions. J. Phys. Chem. B 110, 19586–19592 (2006) Google Scholar
Lopes, J.N.C., Padua, A.A.H.: Molecular force field for ionic liquids composed of triflate or bistriflylimide anions. J. Phys. Chem. B 108, 16893–16898 (2004) ArticleCAS Google Scholar
Shimizu, K., Almantariotis, D., Gomes, M.F.C., Padua, A.A.H., Lopes, J.N.C.: Molecular force field for ionic liquids V: hydroxyethylimidazolium, dimethoxy-2-methylimidazolium, and fluoroalkylimidazolium cations and bis(fluorosulfonyl)amide, perfluoroalkanesulfonylamide, and fluoroalkylfluorophosphate anions. J. Phys. Chem. B 114, 3592–3600 (2010) ArticleCAS Google Scholar
Lopes, J.N.C., Padua, A.A.H., Shimizu, K.: Molecular force field for ionic liquids IV: trialkylimidazolium and alkoxycarbonyl-imidazolium cations; alkylsulfonate and alkylsulfate anions. J. Phys. Chem. B 112, 5039–5046 (2008) Article Google Scholar
Phillips, J.C., Braun, R., Wang, W., Gumbart, J., Tajkhorshid, E., Villa, E., Chipot, C., Skeel, R.D., Kale, L., Schulten, K.: Scalable molecular dynamics with NAMD. J. Comput. Chem. 26, 1781–1802 (2005) ArticleCAS Google Scholar
Darden, T., York, D., Pedersen, L.: Particle mesh ewald—an n.log(n) method for ewald sums in large systems. J. Chem. Phys. 98, 10089–10092 (1993) ArticleCAS Google Scholar
Hess, B., Bekker, H., Berendsen, H.J.C., Fraaije, J.: LINCS: A linear constraint solver for molecular simulations. J. Comput. Chem. 18, 1463–1472 (1997) ArticleCAS Google Scholar
Vanden-Eijnden, E.: Some recent techniques for free energy calculations. J. Comput. Chem. 30, 1737–1747 (2009) ArticleCAS Google Scholar
Pruppacher, H.R.: A new look at homogeneous ice nucleation in supercooled water drops. J. Atmos. Sci. 52, 1924–1933 (1995) Article Google Scholar
Taborek, P.: Nucleation in emulsified supercooled water. Phys. Rev. B 32, 5902–5906 (1985) ArticleCAS Google Scholar