Abstract
The structuring of water molecules at the water/vapour interface is an object of scientific interest for decades. After the first successful attempts to explore liquid water with the help of theoretical chemistry, the number of studies on this topic grows progressively. Most of them are focused on bulk water but there is still need of a more detailed research on surface water. In addition, interfaces with alkanes are interesting as being instructive from both biological and industrial perspectives. Since in both bio- and industrial applications water/air and water/oil interfaces are mediated by amphiphiles, the role of a surfactant monolayer on surface water structuring deserves more attention as well. In the present study several atomistic water models were chosen—non-polarisable (SPC, TIP3P, and TIP4P) and polarisable (SW-RIGID-ISO, SWM4-NDP, and COS/G2) and classical molecular dynamics simulations were carried out on bulk water, water/vapour and water/alkane (from pentane to nonane) systems, as well as on water/DLPC/vapour and water/DLPC/octane models. In all cases the temperature was kept at 298 K. Several structural properties of bulk and surface layers were examined by means of radial distribution functions and Voronoi analysis. Dipole moments, surface tension and hydrogen bonding were addressed too. The objective was to estimate the impact of accounting for polarisability on the water properties of interest and to select a cost-efficient water model for describing them, as well as to add new data to the existing knowledge about interfacial water structuring.
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References
Finney JL (2001) J Mol Liq 90:303–312
Finney JL (2004) Philos Trans R Soc London 359:1471–2970
Ball P (2001) Life’s matrix. A biography of water. University of California Press, Berkeley
Maréchal Y Hydrogen (2007) Bond and the water molecule: the physics and chemistry of water, aqueous and bio-media. Elsevier, Amsterdam
Wernet P, Nordlund D, Bergmann U, Cavalleri M, Odelius M, Ogasawara H, Naslund LA, Hirsch TK, Ojamae L, Glatzel P, Pettersson LGM, Nilsson A (2004) Science 304:995–999
Clark GNI, Cappa CD, Smith JD, Saykally RJ, Head-Gordon T (2010) Mol Phys 108:1415–1433
Nilsson A, Pettersson LGM (2011) Chem Phys 389:1–34
Huang C, Wikfeldt KT, Tokushima T, Nordlund D, Harada Y, Bergmann U, Niebuhr M, Weiss TM, Horikawa Y, Leetmaa M, Ljungberg MP, Takahashi O, Lenz A, Ojamae L, Lyubartsev AP, Shin S, Pettersson LGM, Nilsson A (2008) Proc Natl Acad Sci USA 106:15214–15218
Walrafen GE (1964) J Chem Phys 40:3249–3256
Walrafen GE (1967) J Chem Phys 47:114–126
Monosmith B, Walrafen GE (1984) J Chem Phys 81:669–674
Mizoguchi K, Hori Y, Tominaga Y (1992) J Chem Phys 97:1961–1968
Lock AJ, Bakker HJ (2002) J Chem Phys 117:1708–1713
Narten AH, Levy HA (1972) Water a comprehensive treatise, Liquid water: scattering of X-rays, USA
Page DI, Water a comprehensive treatise, USA, 1972
Narten AH, Thiessen WE, Blum L (1982) Science 217:1033–1034
Yamanaka K, Yamaguchi T, Wakita H (1994) J Chem Phys 101:9830–9836
Hura G, Sorenson JM, Glaeser RM, Head-Gordon T (2000) J Chem Phys 113:9140–9148
Soper AK, Phillips MG (1986) Chem Phys 107:47–60
Dore JC (1991) J Mol Struct 250:193–211
Dore JC, Blakey DM (1995) J Mol Liq 65–66:85–90
Soper AK (1997) J Phys: Condens Matter 9:2717–2730
Jedlovsky P, Brodholt JP, Bruni F, Ricci MA, Soper AK, Vallauri R (1998) J Chem Phys 108:8528–8540
Soper AK (2000) ChemPhys 258:121–137
Nakahara M, Matubayasi N, Wakai C (2001) J Mol Liq 90:75–83
McConnell HM (1991) Annu Rev Phys Chem 42:171–195
Benjamin I (1996) Chem Rev 96:1449–1476
Chandler D (2005) Nature 437:640–647
KuoI-FW, Mundy CJ (2004) Science 303: 658–660
Miranda PB, Shen YR (1999) J Phys Chem B 103:3292–3307
Braslau A, Deutsch M, Pershan PS, Weiss AH, Als-Nielsen J, Bohr J (1985) Phys Rev Lett 54:114–117
Braslau A, Pershan PS, Swislow G, Ocko BM, Als-Nielsen J (1988) Phys Rev A 38:2457–2470
Goh MC, Hicks JM, Kemnitz K, Pinto GR, Bhattacharyya K, Eisenthal KB, Heinz TF (1988) J Phys Chem 92:5074–5075
Townsend RM, Rice SA (1991) J Chem Phys 94:2207–2218
Du Q, Superfine R, Freysz E, Shen YR (1993) Phys Rev Lett 70:2313–2316
Benjamin I (1994) Phys Rev Lett 73:2083–2086
Morita A, Hynes JT (2000) Chem Phys 258:371–390
Morita A, Hynes JT (2002) J Phys Chem B 106:673–685
Brown MG, Raymond EA, Allen HC, Scatena LF, Richmond GL (2000) J Phys Chem A 104:10220–10226
Wei X, Shen YR (2001) Phys Rev Lett 86:4799–4802
Wilson KR, Cavalleri M, Rude BS, Schaller RD, Nilsson A, Pettersson LGM, Goldman N, Catalano T, Bozek JD, Saykally RJ (2002) J Phys: Condens Matter 14:L221–L226
Perry A, Ahlborn H, Space B, Moore PB (2003) J Chem Phys 118:8411–8419
Fecko CJ, Eaves JD, Loparo JJ, Tokmakoff A, Geissler PL (2003) Science 301:1698–1702
Paul S, Chandra A (2003) Chem Phys Lett 373:87–93
Paul S, Chandra A (2004) Chem Phys Lett 386:218–224
Sun CQ, Zhang X, Zhou J, Huang Y, Zhou Y, Zheng W (2013) J Phys Chem Lett 4:2565–2570
Zhang X, Huang Y, Ma Z, Zhou Y, Zheng W, Zhou J, Sun CQ (2014) Phys Chem Chem Phys 16:22987–22994
Gan W, Wu D, Zhang Z, Guo Y, Wan H (2006) Chinese J Chem Phys 19:20–24
Weyl WA (1951) J Colloid Sci 6:389–405
Stillinger FH, Ben-Nairn A (1967) J Chem Phys 47:4431–4437
Fletcher NH (1968) Philos Mag 18:1287–1300
Croxton CA (1981) Phys A 106:239–259
Kuo IFW, Mundy CJ, Eggimann BL, McGrath MJ, Siepmann JI, Chen B, Vieceli J, Tobias DJ (2006) J Phys Chem B 110:3738–3746
Kessler J, Elgabarty H, Spura T, Karhan K, Partovi-Azar P, Hassanali AA, Kühne TD (2015) J Phys Chem B 119:10079–10086
Lee CY, McCammon JA, Rossky P (1984) J Chem Phys 80:4448–4455
Wilson MA, Pohorille A, Pratt LR (1987) J Phys Chem 91:4873–4878
Matsumoto M, Kataoka Y (1988) J Chem Phys 88:3233–3245
Walker DS, Hore DK, Richmond GL (2006) J Phys Chem B 110:20451–20459
Wilson KR, Schaller RD, Co DT, Saykally RJ, Rude BS, Catalano T, Bozek JD (2002) J Chem Phys 117:7738–7744
Fan Y, Chen X, Yang L, Cremer PlS, Gao YQ (2009) J Phys Chem B 113:11672–11679
Cipcigan FS, Sokhan VP, Jones AP, Crain J, Martyna GJ (2015) Phys Chem Chem Phys 17:8660–8669
Richmond G (2002) Chem Rev 102:2693–2724
Benjamin I (1997) Annu Rev Phys Chem 48:407–451
Pratt L, Pohorille A (2002) Chem Rev 102:2671–2692
Watry MR, Tarbuck TL, Richmond GL (2003) J Phys Chem B 107:512–518
Sokhan VP, Jones AP, Cipcigan FS, Crain J, Martyn GJ (2015) PNAS 112:6341–6346
Weiner SJ, Kollman PA, Case DA, Singh UC, Ghio C, Profetajr S, Wiener P (1984) J Am Chem Soc 106(106):765–784
Brooks CL, Brucoleri RE, Olafson BD, Slater DJ, Swaminathan S, Karplus M (1983) J Comput Chem 4(4):187–217
van der Spoel D, Lindahl E, Hess B, Groenhof G, Mark AE, Berendsen HJC (2005) J Comput Chem 26:1701–1718
Hess B, Bekker H, Berendsen HJC, Fraaije JGEM (1997) J Comput Chem 18:1463–1472
Miyamoto S, Kollman PA (1992) J Comput Chem 13:952–962
Duan Y, Wu C, Chowdhury S, Lee MC, Xiong G, Zhang W, Yang R, Cieplak P, Luo R, Lee T, Caldwell J, Wang J, Kollman P (2003) J Comput Chem 24:1999–2012
Humphrey W, Dalke A, Schulten K, Molec J (1996) Graphics 14:33–38
Rycroft CH (2007) Multiscale modeling in granular flow. Ph.D. thesis, Massachusetts Institute of Technology
http://www.engineeringtoolbox.com/water-density-specific-weight-d_595.html
Jorgensen WL, Chandrasekhar J, Madura JD, Impey RW, Klein ML (1983) J Chem Phys 79:926–935
van Maaren P, van der Spoel D (2001) J Phys Chem B 105:2618–2626
Yu H, van Gunsteren WF (2004) J Chem Phys 121:9549–9564
Bret C, Field MJ, Hemmingsen L (2000) Mol Phys 95:751–763
Voronoi GF (1908) J Reine Angew Math 134:198–287
Ruocco G, Sampoli M, Vallauri R (1992) J Chem Phys 96:6167–6176
Ruocco G, Sampoli M, Torcini A, Vallauri R (1993) J Chem Phys 99:8095–8104
Shih JP, Sheu SY, Mou CY (1994) J Chem Phys 100:2202–2212
Yeh Y, Mou C-Y (1999) J Phys Chem B 103:3699–3705
Jedlovszky P (1999) J Chem Phys 111:5975–5985
Jhon YI, No KT, Jhon JS (2006) Fluid Phase Equilibria 244:160–166
Jedlovszky P, Pártay LB, Bartók AP, Voloshin VP, Medvedev NN, Garberoglio G, Vallauri R (2008) J Chem Phys 128:244503–244512
Chaplin MF (2000) Biophys Chem 83:211–221
Müller A, Bögge H, Diemann E (2003) Inorg Chem Commun 6:52–53
Garcia-Ratés M, Miró P, Poblet JM, Bo C, Avalo JB (2011) J Phys Chem B 115:5980–5992
Bednyakov AS, Stepanov NF, Novakovskaya YV (2014) Russian J Phys Chem A88:287–294
Gubskaya AV, Kusalik PG (2002) J Chem Phys 117:5290–5302
Kiyohara K, Gubbins KE, Panagiotopoulos AZ (1998) Mol Phys 94:803–808
Mahoney MW, Jorgensen WL (2000) J Chem Phys 112:8910–8922
Harris JG (1992) J Phys Chem 96:5077–5086
Chen F, Smith PE (2007) J Chem Phys 126:221101–221103
Pallas NR, Harrison Y (1990) Colloid Surf 43:169–194
Matsubara H, Murase M, Mori YH, Nagashima A (1988) Int J Thermophys 9:409–424
Mitrinovic DM, Tikhonov AM, Li M, Huang ZQ, Schlossman ML (2000) Phys Rev Lett 85:582–585
Xenides D, Randolf BR, Rode BM (2006) J Mol Liq 123:61–67
Arunan E, Desiraju GR, Klein RA, Sadlej J, Scheiner S, Alkorta I, Clary DC, Crabtree RH, Dannenberg JJ, Hobza P, Kjaergaard HG, Legon AC, Mennucci B, Nesbitt DJ (2011) Pure Appl Chem 83:1637–1641
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Tsoneva, Y., Tadjer, A. (2017). Water Structuring at Non-Polar Fluid Interfaces. In: Tadjer, A., Pavlov, R., Maruani, J., Brändas, E., Delgado-Barrio, G. (eds) Quantum Systems in Physics, Chemistry, and Biology. Progress in Theoretical Chemistry and Physics, vol 30. Springer, Cham. https://doi.org/10.1007/978-3-319-50255-7_7
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