, 2. KBIs of aqueous TBA (left) and aqueous DMSO (right) as function of water mole fraction, The 2D structures of: MBBA (upper panel) and sodium stearate (lower panel)

, Snapshpot of equimolar aqueous TBA system (left panel) and aqueous DMSO (right panel)

. .. , 13 2.2. Illustration of the periodic boundary conditons, The different approaches to computing interactions

. .. Sample, 22 2.5. rKBIs results for the carbon united atom correlation function of benzene, from the benzene-pentane mixture at x BEN = 0.2, p.26

. .. , 32 3.2. Models of molecules: pentane (left), acetone (center) and ethanol (right), The model of the benzene molecule

, Site-site correlations between the carbon atoms of benzene (upper panel) and between the end methyl groups of heptane (lower panel), p.34

;. .. Kirkwood, Buff integrals G AB for the benzene-pentane system (upper panel) and benzene heptane system (lower panel), p.35

, Upper panel: running Kirkwood-Buff integrals G AB (r) for the benzenepentane system. Lower panel: site-site structure factors corresponding to the rKBIs in the upper panel

, Snapshots of the benzene-acetone mixture, for three different benzene mole fractions

. .. Kirkwood-buff, 10. (Main panel) Ethanol oxygen-oxygen correlations g OO (r) in benzene-ethanol mixtures, vol.37

, Kirkwood-Buff integrals for the benzene-ethanol system, p.40

. .. , Structure factors for the benzene-ethanol system, p.41

, Models of solvent molecules: benzene (left), pentane (center) and CCl 4 (right), Snapshots of the benzene-ethanol system

, Kirkwood-Buff integrals for the acetone-pentane (left) and acetone-CCl 4 system (right)

, Correlation functions (left) and their corresponding structure factors (right) for the equimolar acetone-CCl 4 (top) and acetone-pentane mixture (bottom)

. .. Methanol-mixture, 48 4.2. Snapshots for the ethanol-methanol mixture (upper row) and Lennard-Jones mixture (lower row)

, Cluster probability distributions calculated for all oxygen atoms in the system, regardless of the molecule

, Selected site-site correlation functions in the methanol-ethanol mixture, p.52

, Intermolecular energies (upper panel), molar volumes (lower panel) for the studied systems

. .. Lj-mixtures, The methanol-1-propanol mixture data, vol.56

, 62 5.2. Selected snapshots of aqueous-ethanol (top figures) and hydrocarbonethanol (lower figures) mixtures

, Oxygen-oxygen correlation function in ethanol-water mixtures, p.65

. .. , Site-site correlations in ethanol-alkane mixtures, p.65

, Structure factors for the correlation functions shown in Fig, p.66

, Site-site structure factors of ethanol methyl groups in water, p.67

, Structure factors for the correlation functions shown in Fig, p.68

, 70 6.1. Temperature dependence of the oxygen-oxygen correlation functions for water (upper row) and methanol (lower row), Cluster distribution functions for various sites in the studied systems. 69 5.9

, Oxygen-Oxygen correlation functions (full lines) and corresponding coordination numbers (dashed lines)

, Cluster probability distributions for methanol (upper row) and water (lower row)

, Temperature dependence of the oxygen-oxygen structure factors corresponding to the correlation functions in Fig

. Kirkwood, Buff integrals of the aqueous methanol mixtures, p.78

, Site-site correlation functions between the oxygen atoms of aqueous ethanol mixtures

, Site-site correlation functions between the oxygen atoms of aqueous TBA mixtures

, Site-site structure factors of aqueous ethanol, calculated from the correlation functions in Fig

, 83 6.11. Kirkwood-Buff integrals of the aqueous TBA mixture, Site-site structure factors of aqueous TBA, calculated from the correlation functions in Fig. 6.7, p.84

, Snapshots of neat propylamine (left panel) and 1-propanol (right panel), p.86

, Cluster distribution probabillities for the nitrogen atoms of propylamine (blue line) and the oxygen atoms of 1-propanol (red line), vol.87

. .. , Pair correlation functions and site-site structure factors of selected site-site combinations in neat propylamine, vol.87

. .. , Pair correlation function for aqueous propylamine, p.91

, Site-site structure factors calculated from the pair correlation functions from Fig

. Kirkwood, Buff integrals for aqueous propylamine, with respect to the mole fraction of propylamine

, Graphic depiction of 1,n-diol models

, Snapshots of neat 1,n-diol alcohols

, Cluster probability P(s) versus cluster size s for neat 1,n-diols, p.100

, Site-site pair correlation functions for ethanediol (left panel) and methanol (right panel)

, Site-site pair correlation functions for butanediol (left panel) and ethanol (right panel)

, Site-site structure factors corresponding to the pair correlations shown in Fig. 8.4 for ethanediol (left panel) and methanol (right panel), p.103

, Site-site structure factors corresponding to the pair correlations shown in Fig. 8.5 for butanediol (left panel) and ethanol (right panel), p.103

. .. , Calculated X-ray scattering intensity I(k) for diols, vol.104

, Oxygen-oxygen correlation functions (left panel) and structure factors (right panel) for the aqueous-ethanediol mixtures, p.107

, Oxygen-oxygen correlation functions (left panel) and structure factors (right panel) for the aqueous-propanediol mixtures, p.107

. .. , Kirkwood-Buff integrals of the aqueous ethanediol (left panel), and aqueous propanediol mixtures (right panel), vol.12

. .. , 110 8.14. Oxygen-oxygen correlation functions (left panel) and structure factors (right panel) for the ethanol-ethanediol mixtures, vol.1, p.111

, Oxygen-oxygen correlation functions (left panel) and structure factors (right panel) for the ethanol-propanediol mixtures, vol.15, p.111

. .. , Kirkwood-Buff integrals of the ethanol-ethanediol (left panel), and ethanol-propanediol mixtures (right panel), vol.16, p.112

, The KBI results for aqueous pyridine (left panel) and aqueous piperidine mixture (right panel)

A. , Average densities for the tested pure benzene systems (full lines) and their fluctuations. The values were calculated for production runs of already equilibrated systems

A. , Hydrocarbon united atom radial distribution functions for the tested pure benzene systems

A. , Main panel: C-C (central carbon atom) radial distribution functions for the tested acetone models. Inset: Methyl-methyl RDFs, p.125

. .. , Selected site-site RDFs for pure ethanol (left panel) and pure methanol (right panel), concerning UA and AA models, p.128

A. , Selected site-site structure factors for pure ethanol (left panel) and pure methanol (right panel), concerning UA and AA models, p.128

A. , Selected site-site RDFs for pure ethanol (left panel) and pure methanol (right panel), concerning the forcefield

A. , Selected site-site correlation functions (main panel) and structure factors (inset) for 1-propanol, isopropanol and tert-butanol, p.129

B. , The LP correction for the benzene-pentane mixture, x BEN = 0.2, p.134

B. , The LP shift demonstrated for the benzene-acetone mixture

B. , Structure factors (main panel) and rKBI (inset) for the equimolar ethanol-methanol mixture, demonstrating the LP correction, p.135

, Snapshots of the equimolar ethanol-water system for T = 200K, p.136

B. , Snapshots of the equimolar ethanol water system at T = 150 K, p.136

B. , A detailed look at selected site-site structure factors (main panel) and rKBIs (inset) for the equilmolar ethanol-water mixture

B. , Cluster size distribution probabilities versus cluster size for the: aqueous ethanol (left panel) and aqueous-tert-butanol mixture, p.137

. .. B.8-;, LP shift shown for aqueous propylamine, x PROP = 0.2, for site-site structure factors (main panel) and rKBIs (inset), p.138

B. , The LP shift, demonstrated for the equimolar mixture of 1,2-ethanediolwater

. .. B.10-;, Clusters distributions of the diol oxygen sites (main panels) and water oxygen sites (insets), versus the cluster size, p.139

B. , Clusters distributions of the diol oxygen sites (main panels) and ethanol oxygen sites (insets), versus the cluster size, p.139

. .. B.12-;, 140 List of Tables A.1. Thermodynamic results for tested benzene models, p.122

A. , Parameters used for tested acetone models. The sites are: C -central carbon atom; O -oxygen atom; M -methyl group united atom, p.124

. .. A.3-;, Thermodynamic results for tested acetone models, p.125

. .. , Thermodinamical properties for tested mono-ol forcefields. The experimental values at 25°C are taken from [229], p.127

. .. A.5-;, Thermodinamical properties for tested diol forcefields. The experimental values at 25°C are taken from [229], p.130

. .. A.6-;, Thermodinamical properties for tested water forcefields. The experimental values at 25°C are taken from [229], p.131

A. , Thermodynamic properties for tested forcefields. The experimental values at 25°C are taken from [229]

A. , Thermodynamic results for neat compounds, both original and modified

M. Sc, Biophysics, pp.2011-2013

?. B. Sc, Croatia Part of the Croatian Science Foundation project UIP-4514 "Multi-scale description of meso-scale domain formation and destruction", P.I. dr. sc. Larisa Zorani? Awards and grants ? L'Oreal grant "For women in science, Croatia Employment ? Doctoral fellow, 2008.

, ? French government grant, vol.18, 2015.

, Award for the best young scientist given by the Faculty of science, University of Split, 2017.

, ? Dean's award, given for outstanding GPA after finishing Master studies, 2014.

?. M. Po?ar, J. Seguier, J. Guerche, R. Mazighi, L. Zorani? et al., Simple and complex disorder in binary mixtures with benzene as a common solvent, Phys. Chem. Chem. Phys, vol.17, pp.9885-9898, 2015.

?. M. Po?ar, B. Lovrin?evi?, L. Zorani?, M. Mijakovi?, F. Sokoli? et al., A re-appraisal of the concept of ideal mixtures through a computer simulation study of the methanol-ethanol mixtures, J. Chem. Phys, vol.145, p.64509, 2016.

?. M. Po?ar, B. Lovrin?evi?, L. Zorani?, T. Primorac, F. Sokoli? et al., Micro-heterogeneity versus clustering in binary mixtures of ethanol with water or alkanes, Phys. Chem. Chem. Phys, vol.18, pp.23971-23979, 2016.

?. M. Po?ar, A. Kerasidou, B. Lovrin?evi?, L. Zorani?, M. Mijakovi? et al., The microscopic structure of cold aqueous methanol mixtures, J. Chem. Phys, vol.145, p.144502, 2016.

?. M. Po?ar and A. Perera, On the micro-heterogeneous structure of neat and aqueous propylamine mixtures: A computer simulation study, J. Mol. Liq, vol.227, pp.210-217, 2017.

?. M. Po?ar and A. Perera, On the existence of a scattering pre-peak in the mono-ols and diols, Chem. Phys. Lett, vol.671, pp.37-43, 2017.

?. M. Po?ar and A. Perera, Lifshitz phase: the microscopic structure of aqueous and ethanol mixtures of 1,n-diols, Phys. Chem. Chem. Phys, vol.19, pp.14992-15004, 2017.

?. M. Po?ar and A. Perera, Evolution of the micro-structure of aqueous alcohol mixtures with cooling: A computer simulation study, J. Mol. Liq, vol.248, pp.602-609, 2017.

?. T. Primorac, M. Po?ar, F. Sokoli?, L. Zorani?, and T. Urbic, A Simple Two Dimensional Model of Methanol, J. Mol. Liq, vol.262, pp.46-57, 2018.

?. M. Po?ar and L. Zorani?, The structuring in mixtures with acetone as the common solvent, Phys. Chem. Liq, 2018.

J. Rowlinson and F. Swinton, Liquids and Liquid Mixtures, Butterworth Scientific, 1982.

I. Sage, Ullmann's Encyclopedia of Industrial Chemistry, pp.2015-246, 2000.

K. Kosswig, , pp.431-501, 2000.

K. Schumann and K. Siekmann, Ullmann's Encyclopedia of Industrial Chemistry

A. Hargreaves, Chemical Formulation, RSC Paperbacks, 2003.

L. Blinov, Structure and Properties of Liquid Crystals

. Springer, , 2011.

S. Friberg and P. Bothorel, Microemulsions, structure and dynamics, 1988.

Y. Chevalier and T. Zemb, Reports on Progress in Physics, vol.53, issue.3, p.279, 1990.

, Pubchem compound database; cid=33363. for Biotechnology Information, N. C

, Pubchem compound database; cid=2724691. for Biotechnology Information, N. C

J. Hansen and I. Mcdonald, Theory of Simple Liquids, 2006.

M. Kleman and O. Lavrentovich, Soft Matter Physics: An Introduction

. Springer, , 2003.

P. Ball, Nature, p.291, 2008.

F. Franks, . Ed, and . Water, The Physics and Physical Chemistry of Water, vol.1, 1972.

F. Franks, Water: A Matrix of Life, 2000.

M. Ferrario, M. Haughney, I. Mcdonald, and M. Klein, The Journal of Chemical Physics, vol.93, issue.7, p.5156, 1990.

O. De-oliveira and L. Freitas, Journal of Molecular Structure: THEOCHEM, vol.728, issue.1-3, p.179, 2005.

S. Jalili and M. Akhavan, Journal of Computational Chemistry, p.286, 2010.

P. Kusalik, A. Lyubartsev, D. Bergman, and A. Laaksonen, The Journal of Physical Chemistry B, vol.104, issue.40, p.9533, 2000.

A. Ghoufi, F. Artzner, and P. Malfreyt, The Journal of Physical Chemistry B, vol.120, issue.4, p.793, 2016.

E. Galicia-andrés, L. ;. Pusztai, T. Pizio, and O. , Journal of Molecular Liquids, vol.209, p.586, 2015.

O. Gereben and L. Pusztai, The Journal of Physical Chemistry B, issue.7, p.3070, 2015.

R. Chitra and P. Smith, The Journal of Chemical Physics, vol.114, p.426, 2001.

R. Tolman, The Principles of Statistical mechanics, 1938.

J. Weis and D. Levesque, Physical Review Letters, vol.71, p.2729, 1993.

E. Matteoli and L. Lepori, The Journal of Chemical Physics, vol.80, issue.6, p.2856, 1984.

A. Ben-naim, The Journal of Chemical Physics, vol.67, issue.11, p.4884, 1977.

M. C. Donkersloot, Journal of Solution Chemistry, vol.8, p.293, 1979.

I. Shulgin and E. Ruckenstein, The Journal of Physical Chemistry B, p.2496, 1999.

A. Ben-naim, Molecular Theory of Solutions

J. Kirkwood and F. Buff, The Journal of Chemical Physics, vol.19, issue.6, p.774, 1951.

G. Smith, J. General, organic, and biological chemistry

. Mcgraw-hill, , 2010.

B. Ke?i? and A. Perera, The Journal of Chemical Physics, vol.2012, issue.1, p.14501

A. Perera and R. Mazighi, The Journal of Chemical Physics, vol.143, issue.15, p.154502, 2015.

A. Perera, B. Ke?i?, F. Sokoli?, and L. Zorani?, Complex Liquids, pp.193-220, 2012.
URL : https://hal.archives-ouvertes.fr/hal-01822747

S. Allison, J. Fox, R. Hargreaves, and S. Bates, Physical Review B, p.24201, 2005.

L. Zorani?, R. Mazighi, F. Sokoli?, and A. Perera, The Journal of Chemical Physics, vol.130, issue.12, p.124315, 2009.

M. Mijakovi?, B. Ke?i?, L. Zorani?, F. Sokoli?, A. Asenbaum et al., Journal of Molecular Liquids, vol.164, issue.1-2, p.66, 2011.

R. Gupta and G. N. Patey, The Journal of Chemical Physics, vol.2012, issue.3, p.34509

B. Ke?i? and A. Perera, The Journal of Chemical Physics, vol.2012, issue.13, p.134502

S. Banerjee, J. Furtado, and B. Bagchi, The Journal of Chemical Physics, vol.140, issue.19, p.194502, 2014.

P. Atkins, J. De-paula, and . Atkins, Physical Chemistry

J. Hasted, Dielectric Properties, pp.255-305, 1972.

A. Wallqvist, R. Mountain, and . Wiley-blackwell, chapter Molecular Models of Water: Derivation and Description, pp.183-247, 2007.

J. Ouyang and R. Bettens, CHIMIA International Journal for Chemistry, vol.69, issue.3, p.104, 2015.

T. Halgren and W. Damm, Current Opinion in Structural Biology, vol.11, issue.2, p.236, 2001.

B. Bagchi, Water in Biological and Chemical Processes: From Structure and Dynamics to Function, Cambridge Molecular Science, 2013.

P. Poole, F. Sciortino, U. Essmann, and H. Stanley, Nature, vol.360, p.324, 1992.

M. Bellissent-funel, Europhysics Letters, vol.42, issue.2, p.161, 1998.

P. Kumar, G. Franzese, and H. Stanley, Journal of Physics: Condensed Matter, vol.20, issue.24, p.244114, 2008.

T. Bartels-rausch, V. Bergeron, J. Cartwright, R. Escribano, J. Finney et al., N. Reviews of Modern Physics, vol.84, p.885, 2012.

W. Röntgen, Annalen der Physik, vol.1892, issue.1, p.91

D. Limmer and D. Chandler, The Journal of Chemical Physics, vol.135, issue.13, p.134503, 2011.

F. Smallenburg, L. Filion, and F. Sciortino, Nature Physics, vol.10, p.653, 2014.

L. Maestro, M. Marquã?s, E. Camarillo, D. Jaque, J. G. Solã? et al., International Journal of Nanotechnology, vol.13, issue.8-9, p.667, 2016.

P. Gallo, K. Amann-winkel, C. Angell, M. Anisimov, F. Caupin et al., Chemical Reviews, vol.116, issue.13, p.7463, 2016.

D. Kennedy, Science, vol.309, issue.5731, p.78, 2005.

J. Soetens and P. Bopp, The Journal of Physical Chemistry B, issue.27, p.8593, 2015.

A. V. Gubskaya and P. G. Kusalik, Journal of Physical Chemistry A, vol.108, p.7165, 2004.

L. Freitas, J. Cordeiro, and F. Garbujo, Journal of Molecular Liquids, vol.79, issue.1, p.1, 1999.

L. Freitas, Journal of Molecular Structure: THEOCHEM, vol.282, issue.1, p.151, 1993.

D. González-salgado, K. Zemánková, E. Noya, and E. Lomba, The Journal of Chemical Physics, vol.144, issue.18, p.184505, 2016.

M. Bley, M. Duvail, P. Guilbaud, C. Penisson, J. Theisen et al., Molecular Physics, vol.116, pp.15-16, 2009.

N. Zhang, Z. Shen, C. Chen, G. He, and C. Hao, Journal of Molecular Liquids, p.90, 2015.

E. W. Wensink, A. Hoffmann, P. Van-maaren, and D. Van-der-spoel, The Journal of Chemical Physics, vol.119, issue.14, p.7308, 2003.

S. Parez, G. Guevara-carrion, H. Hasse, and J. Vrabec, Physical Chemistry Chemical Physics, vol.15, p.3985, 2013.

D. Frenkel and B. Smit, Understanding Molecular Simulation. From Algorithms to Applications, 2002.

M. Allen and D. Tildesley, Computer Simulation of Liquids, 1987.

D. Van-der-spoel, E. Lindahl, B. Hess, G. Groenhof, A. Mark et al., Journal of Computational Chemistry, vol.26, p.1701, 2005.

B. Hess, C. Kutzner, D. Van-der-spoel, and E. Lindahl, Journal of Chemical Theory and Computation, vol.4, issue.3, p.435, 2008.

S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar et al., Bioinformatics, vol.29, issue.7, p.845, 2013.

M. Po?ar, J. Seguier, J. Guerche, R. Mazighi, L. Zorani? et al., Physical Chemistry Chemical Physics, vol.17, p.9885, 2015.

M. Po?ar, B. Lovrin?evi?, L. Zorani?, M. Mijakovi?, F. Sokoli? et al., The Journal of Chemical Physics, vol.145, issue.6, p.64509, 2016.

M. Po?ar, B. Lovrin?evi?, L. Zorani?, T. Primorac, F. Sokoli? et al., Physical Chemistry Chemical Physics, vol.18, p.23971, 2016.

M. Po?ar, A. Kerasidou, B. Lovrin?evi?, L. Zorani?, M. Mijakovi? et al., The Journal of Chemical Physics, vol.145, issue.14, p.144502, 2016.

M. Po?ar and A. Perera, Journal of Molecular Liquids, vol.248, p.602, 2017.

M. Po?ar and A. Perera, Journal of Molecular Liquids, vol.227, p.210, 2017.

M. Po?ar and A. Perera, Chemical Physics Letters, vol.671, p.37, 2017.

M. Po?ar and A. Perera, Physical Chemistry Chemical Physics, vol.19, p.14992, 2017.

C. Gray and K. Gubbins, Theory of Molecular Fluids, of International Series of Monographs on Chemistry, vol.I, 1985.

N. March and M. Tosi, Introduction to Liquid State Physics, 2002.

Y. Koga, Solution Thermodynamics and its Application to Aqueous Solutions

, Elsevier Science, 2007.

B. Alder and T. Wainwright, The Journal of Chemical Physics, vol.27, issue.5, p.1208, 1957.

B. Alder and T. Wainwright, The Journal of Chemical Physics, vol.31, issue.2, p.459, 1959.

B. Alder and T. Wainwright, Physical Review (Series I), vol.1962, issue.2, p.359

A. Rahman, Physical Review, vol.136, issue.2A, p.405, 1964.

F. Stillinger and A. Rahman, The Journal of Chemical Physics, vol.60, issue.4, p.1545, 1974.

M. Levitt and A. Warshel, Nature, vol.253, p.694, 1975.

D. Beveridge, K. Mcconnell, M. Young, S. Vijayakumar, and G. Ravishanker, Molecular Engineering, vol.5, p.255, 1995.

A. Hinchliffe, Molecular Modelling for Beginners

D. Rapaport, The Art of Molecular Dynamics Simulation

L. Verlet, Physical Review, vol.159, p.98, 1967.

W. Swope, H. Andersen, P. Berens, and K. Wilson, The Journal of Chemical Physics, vol.76, issue.1, p.637, 1982.

R. Hockney, , vol.9, pp.135-221, 1970.

D. Beeman, Journal of Computational Physics, vol.20, issue.2, p.130, 1976.

M. Griebel, S. Knapek, and G. Zumbusch, Numerical Simulation in Molecular Dynamics: Numerics, Algorithms, Parallelization, Applications, 2007.

J. Ryckaert, G. Ciccotti, and H. Berendsen, Journal of Computational Physics, vol.23, issue.3, p.327, 1977.

H. Andersen, Journal of Computational Physics, vol.52, issue.1, p.24, 1983.

B. Hess, H. Bekker, H. Berendsen, and . Fraaije, J. Journal of Computational Chemistry, vol.18, issue.12, p.1463, 1997.

T. Darden, D. York, and L. Pedersen, The Journal of Chemical Physics, vol.98, issue.12, p.10089, 1993.

U. Essmann, L. Perera, M. Berkowitz, T. Darden, H. Lee et al., The Journal of Chemical Physics, vol.103, issue.19, p.8577, 1995.

R. Hockney and J. Eastwood, chapter Particle-Particle-Particle-Mesh (P3M) Algorithms, pp.267-304, 1988.

P. Hünenberger, chapter Thermostat Algorithms for Molecular Dynamics Simulations, pp.105-149, 2005.

H. Berendsen, J. Postma, W. Van-gunsteren, A. Dinola, and . Haak, J. The Journal of Chemical Physics, vol.81, issue.8, p.3684, 1984.

S. Nose, Molecular Physics, vol.52, issue.2, p.255, 1984.

W. Hoover, Physical Review A, vol.31, issue.3, p.1695, 1985.

R. Fine and F. Millero, The Journal of Chemical Physics, vol.59, issue.10, p.5529, 1973.

M. Parrinello and A. Rahman, Physical Review Letters, vol.45, issue.14, p.1196, 1980.

M. Parrinello and A. Rahman, Journal of Applied Physics, vol.52, issue.12, p.7182, 1981.

. Gromacs, M. Abraham, D. Van-der-spoel, E. Lindahl, and B. Hess, , 2018.

W. Humphrey, A. Dalke, and K. Schulten, Journal of Molecular Graphics, vol.14, p.33, 1996.

L. Schrödinger, , 2015.

J. Lebowitz and . Percus, J. Physical Review, vol.122, issue.6, p.1675, 1961.

A. Perera and F. Sokoli?, The Journal of Chemical Physics, vol.121, issue.22, p.11272, 2004.

C. Gray, K. Gubbins, and C. Joslin, International Series of Monographs on Chemistry, vol.2, issue.10

C. Pings and J. Waser, The Journal of Chemical Physics, vol.48, issue.7, p.3016, 1968.

P. Morrison and C. Pings, The Journal of Chemical Physics, vol.60, issue.6, p.2323, 1974.

M. Mondello, H. Yang, H. Furuya, and R. Roe, Macromolecules, vol.27, issue.13, p.3566, 1994.

G. Tsolou, V. Harmandaris, and V. Mavrantzas, Macromolecular Theory and Simulations, vol.15, issue.5, p.381, 2006.

V. Migliorati, A. Serva, G. Aquilanti, A. Pascarelli, and P. D'angelo, Physical Chemistry Chemical Physics, vol.17, p.16443, 2015.

H. Jónsson and H. Andersen, Physical Review Letters, vol.60, p.2295, 1988.

I. Bakó, P. Jedlovszky, and G. Pálinkás, Journal of Molecular Liquids, vol.87, issue.2, p.243, 2000.

L. Pugnaloni and F. Vericat, The Journal of Chemical Physics, vol.116, issue.3, p.1097, 2002.

L. Zorani?, F. Sokoli?, and A. Perera, The Journal of Chemical Physics, vol.127, issue.2, p.24502, 2007.

A. Perera, F. Sokoli?, and L. Zorani?, Physical Review E, vol.75, issue.6, p.60502, 2007.

L. Dougan, R. Hargreaves, S. P. Bates, J. L. Finney, V. Réat et al., J. The Journal of Chemical Physics, vol.122, issue.17, p.174514, 2005.

Y. Liu, S. Consta, Y. Shi, R. Lipson, and W. Goddard, The Journal of Physical Chemistry A, vol.113, issue.25, p.6865, 2009.

A. Anikeenko, E. Kadtsyn, and N. Medvedev, Journal of Molecular Liquids, vol.245, p.35, 2017.

I. Bakó, L. Pusztai, and L. Temleitner, Scientific Reports, vol.7, p.1073, 2017.

S. Mondal, B. Biswas, S. Sarkar, and P. Singh, Journal of Molecular Liquids, vol.240, p.708, 2017.

T. Hill, The Journal of Chemical Physics, vol.23, issue.4, p.617, 1955.

F. Stillinger, The Journal of Chemical Physics, vol.38, issue.7, p.1486, 1963.

A. Perera, F. Sokoli?, L. Almásy, P. Westh, and Y. Koga, The Journal of Chemical Physics, vol.123, issue.2, p.24503, 2005.

A. Perera, F. Sokoli?, L. Almásy, and Y. Koga, The Journal of Chemical Physics, vol.124, issue.12, p.124515, 2006.

A. Perera and R. Mazighi, Journal of Molecular Liquids, vol.210, p.243, 2015.

L. Siqueira and M. Ribeiro, The Journal of Chemical Physics, vol.135, issue.20, p.204506, 2011.

Y. Wang and G. Voth, Journal of the American Chemical Society, vol.127, issue.35, p.12192, 2005.

Y. Wang, W. Jiang, T. Yan, and G. Voth, Accounts of Chemical Research, vol.40, p.1193, 2007.

N. Allinger, of Advances in Physical Organic Chemistry, vol.13, pp.1-82, 1976.

F. Momany, R. Mcguire, A. Burgess, and H. Scheraga, The Journal of Physical Chemistry, vol.79, issue.22, p.2361, 1975.

B. Brooks, R. Bruccoleri, B. Olafson, D. States, S. Swaminathan et al., Journal of Computational Chemistry, vol.4, issue.2, p.187, 1983.

W. Jorgensen, J. Madura, and C. Swenson, Journal of the American Chemical Society, vol.106, issue.22, p.6638, 1984.

W. Cornell, P. Cieplak, C. Bayly, I. Gould, K. Merz et al., Journal of the American Chemical Society, vol.117, issue.19, p.5179, 1995.

P. De-gennes and J. Prost, The Physics of Liquid Crystals, 1993.

L. Zorani?, R. Mazighi, F. Sokoli?, and A. Perera, The Journal of Physical Chemistry C, issue.43, p.15586, 2007.

A. Idrissi, F. Sokoli?, and A. Perera, The Journal of Chemical Physics, vol.112, issue.21, p.9479, 2000.

F. Sokoli?, A. Idrissi, and A. Perera, Journal of Molecular Liquids, vol.101, issue.1-3, p.81, 2002.

A. Asenbaum, C. Pruner, E. Wilhelm, M. Mijakovi?, L. Zorani? et al., Vibrational Spectroscopy, vol.60, p.102, 2012.

M. Mijakovi?, K. Polok, B. Ke?i?, F. Sokoli?, A. Perera et al., Molecular Simulation, vol.41, p.699, 2015.

P. W. Allen, H. J. Bowen, L. E. Sutton, and O. Bastiansen, Trans. Faraday Soc, vol.48, pp.991-995, 1952.

M. Orchin, R. Macomber, A. Pinhas, and R. Wilson, The vocabulary and concepts of organic chemistry

M. Musso, M. Giorgini, H. Torii, R. Dorka, D. Schiel et al., Journal of Molecular Liquids, vol.125, issue.2-3, p.115, 2006.

S. Sarkar and R. N. Joarder, The Journal of Chemical Physics, vol.100, issue.7, p.5118, 1994.

E. Ploetz and P. Smith, Physical Chemistry Chemical Physics, vol.13, 2011.

A. H. Narten and A. Habenschuss, The Journal of Chemical Physics, vol.80, issue.7, p.3387, 1984.

T. Engel and P. Reid, Physical Chemistry

. Pearson, , 2013.

J. Lebowitz and J. Rowlinson, The Journal of Chemical Physics, vol.41, issue.1, p.133, 1964.

W. Kranendonk and D. Frenkel, Molecular Physics, vol.72, issue.3, p.715, 1991.

R. Mortimer, Physical Chemistry

R. Privat and J. Jaubert, Chemical Engineering Science, vol.82, p.319, 2012.

M. Magini, G. Paschina, and G. Piccaluga, The Journal of Chemical Physics, vol.77, issue.4, p.2051, 1982.

C. Benmore and Y. Loh, The Journal of Chemical Physics, vol.112, issue.13, p.5877, 2000.

Y. Liu, S. Consta, F. Ogeer, Y. Shi, and R. Lipson, Canadian Journal of Chemistry, vol.85, issue.10, p.843, 2007.

G. Benson and H. Pflug, Journal of Chemical and Engineering Data, vol.15, issue.3, p.382, 1970.

E. Matteoli, The Journal of Physical Chemistry B, vol.101, issue.47, p.9800, 1997.

I. Shulgin and E. Ruckenstein, The Journal of Physical Chemistry B, issue.25, p.12707, 2006.

E. Ploetz, N. Bentenitis, and P. Smith, The Journal of Chemical Physics, vol.132, issue.16, p.164501, 2010.

G. Guevara-carrion, C. Nieto-draghi, J. Vrabec, and H. Hasse, The Journal of Physical Chemistry B, issue.51, p.16664, 2008.

K. S. Vahvaselkä, R. Serimaa, and M. Torkkeli, Journal of Applied Crystallography, vol.28, p.189, 1995.

M. Tom?i?, A. Jamnik, G. Fritz-popovski, O. Glatter, and L. Vl?ek, The Journal of Physical Chemistry B, issue.7, p.1738, 2007.

B. Warren, Physical Review, vol.44, p.969, 1933.

W. Pierce and D. Macmillan, Journal of the American Chemical Society, vol.1938, issue.4, p.779

T. Yamaguchi, K. Hidaka, and A. Soper, Molecular Physics, vol.96, issue.8, p.1159, 1999.

K. Murdoch, T. Ferris, J. Wright, and T. Farrar, The Journal of Chemical Physics, vol.116, issue.13, p.5717, 2002.

M. Balanay, D. Kim, and H. Fan, The Journal of Chemical Physics, vol.144, issue.15, p.154302, 2016.

H. Berendsen, J. Postma, W. Van-gunsteren, and J. Hermans, Reidel, Dordrecht, 1981; chapter Interaction models for water in relation to protein hydration, pp.331-342

H. J. Berendsen, J. R. Grigera, and T. P. Straatsma, The Journal of Physical Chemistry, vol.91, issue.24, p.6269, 1987.

J. Abascal and C. Vega, The Journal of Chemical Physics, vol.123, issue.23, p.234505, 2005.

A. Perera, Molecular Physics, vol.109, issue.20, p.2433, 2011.

K. Lum, D. Chandler, and J. Weeks, The Journal of Physical Chemistry B, issue.22, p.4570, 1999.

D. Chandler, Nature, p.640, 2005.

E. Duffy, D. Severance, and W. Jorgensen, Journal of the American Chemical Society, vol.114, issue.19, p.7535, 1992.

S. Banerjee and B. Bagchi, The Journal of Chemical Physics, vol.139, issue.16, p.164301, 2013.

M. Lee and N. Van-der-vegt, The Journal of Chemical Physics, vol.122, issue.11, p.114509, 2005.

R. Chitra and P. Smith, The Journal of Chemical Physics, vol.114, issue.1, p.426, 2001.

S. Dixit, J. Crain, W. Poon, J. Finney, and A. Soper, Nature, p.829, 2002.

J. Guo, Y. Luo, A. Augustsson, S. Kashtanov, J. Rubensson et al., J. Physical Review Letters, vol.91, p.157401, 2003.

Y. Zhong, G. Warren, and S. Patel, Journal of Computational Chemistry, vol.29, issue.7, p.1142, 2008.

A. Perera, L. Zorani?, F. Sokoli?, and R. Mazighi, Journal of Molecular Liquids, vol.159, p.52, 2011.

G. Schneider, Zeitschrift fÃ?r Physikalische Chemie, vol.41, p.327, 1964.

A. Aizpiri, F. Monroy, C. Del-campo, R. Rubio, and M. Diaz-pena, Chemical Physics, vol.165, issue.1, p.31, 1992.

A. Perera, Pure and Applied Chemistry, vol.88, issue.3, p.189, 2016.

R. Ghosh and B. Bagchi, The Journal of Physical Chemistry B, vol.2016, issue.49, p.12568

G. Rochelle, Science, vol.325, issue.5948, p.1652, 2009.

A. Rao and E. Rubin, Environmental Science & Technology, vol.36, issue.20, p.4467, 2002.

C. Ruiz-capillas and F. Jiménez-colmenero, Critical Reviews in Food Science and Nutrition, vol.44, issue.7-8, p.489, 2005.

S. Santos and M. , International Journal of Food Microbiology, vol.29, issue.2, p.213, 1996.

D. Hallifax and J. Houston, Drug Metabolism and Disposition, vol.35, p.1325, 2007.

P. Kusalik, D. Bergman, and A. Laaksonen, The Journal of Chemical Physics, vol.113, issue.18, p.8036, 2000.

G. Orozco, C. Nieto-draghi, A. Mackie, and V. Lachet, The Journal of Physical Chemistry B, issue.49, p.14617, 2011.

R. Stephenson, Journal of Chemical and Engineering Data, vol.38, issue.4, p.625, 1993.

A. Triolo, O. Russina, H. Bleif, and E. Cola, The Journal of Physical Chemistry B, issue.18, p.4641, 2007.

H. Annapureddy, H. Kashyap, P. De-biase, and C. Margulis, The Journal of Physical Chemistry B, issue.50, p.16838, 2010.

S. Rebsdat and D. Mayer, Ullmann's Encyclopedia of Industrial Chemistry

H. K(opnick, M. Schmidt, W. Brügging, J. Rüter, and W. Kaminsky, Ullmann's Encyclopedia of Industrial Chemistry, pp.623-646, 2000.

R. Christoph, B. Schmidt, U. Steinberner, W. Dilla, and R. Karinen, Ullmann's Encyclopedia of Industrial Chemistry, pp.67-81, 2006.

G. D'arrigo, R. Giordano, J. Teixeira, and . Langmuir, , vol.16, p.1553, 2000.

G. D'arrigo, R. Giordano, and J. Teixeira, The European Physical Journal E, vol.10, issue.2, p.135, 2003.

G. D'arrigo, R. Giordano, and J. Teixeira, , vol.29, p.37, 2009.

M. Tom?i?, J. Cerar, and A. Jamnik, Journal of Molecular Liquids, vol.259, p.291, 2018.

R. M. Hornreich, M. Luban, and S. Shtrikman, Physical Review Letters, vol.35, p.1678, 1975.

A. Perera, Physical Chemistry Chemical Physics, vol.19, p.1062, 2017.

H. Abdelmoulahi, H. Ghalla, S. Nasr, M. Bahri, and M. Bellissent-funel, Journal of Molecular Liquids, vol.220, p.527, 2016.

M. Teubner and R. Strey, The Journal of Chemical Physics, vol.87, issue.5, p.3195, 1987.

T. Head-gordon and G. Hura, Chemical Reviews, vol.102, issue.8, p.2651, 2002.

K. Nishikawa and T. Iijima, Journal of Physical Chemistry, vol.97, p.10824, 1993.

Y. Marcus, Journal of Molecular Liquids, vol.107, issue.1, p.109, 2003.

D. Geerke and W. Van-gunsteren, Molecular Physics, vol.105, p.1861, 2007.

J. Hansen and L. Verlet, Physical Review, vol.184, p.151, 1969.

I. Mcdonald and M. Klein, The Journal of Chemical Physics, vol.68, issue.11, p.4875, 1978.

R. Impey, M. Klein, and I. Mcdonald, The Journal of Chemical Physics, vol.74, issue.1, p.647, 1981.

J. Reimers, R. Watts, and M. Klein, Chemical Physics, vol.64, issue.1, p.95, 1982.

P. Debenedetti and F. Stillinger, Nature, p.259, 2001.

K. Amann-winkel, M. Bellissent-funel, L. Bove, T. Loerting, A. Nilsson et al., Chemical Reviews, vol.116, p.7570, 2016.

H. Frank and W. Wen, Discussions of The Faraday Society, vol.24, p.133, 1957.

G. Némethy and H. Scheraga, The Journal of Chemical Physics, vol.36, issue.12, p.3382, 1962.

M. Jackson, Molecular and Cellular Biophysics

J. Israelachvili, Intermolecular and Surface Forces, 1991.

D. R. Lide and . Ed, CRC Handbook of Chemistry and Physics, 2010.

W. Marczak, J. Holaj-krzak, P. Lodowski, L. Almásy, and G. Fadda, Chemical Physics Letters, p.77, 2015.

L. Almásy and G. Jancsó, Journal of Molecular Liquids, vol.113, issue.1, p.61, 2004.

W. Jorgensen and N. Mcdonald, Journal of Molecular Structure: THEOCHEM, vol.424, issue.1-2, p.145, 1998.

N. Rai and . Siepmann, J. The Journal of Physical Chemistry B, issue.36, p.10790, 2007.

C. Oostenbrink, A. Villa, A. Mark, and W. Van-gunsteren, Journal of Computational Chemistry, vol.25, issue.13, p.1656, 2004.

R. Rizzo and W. Jorgensen, Journal of the American Chemical Society, vol.121, issue.20, p.4827, 1999.

W. Jorgensen, D. Maxwell, and . Tirado-rives, J. Journal of the American Chemical Society, vol.118, issue.45, p.11225, 1996.

M. Mahoney and W. Jorgensen, The Journal of Chemical Physics, vol.112, issue.20, p.8910, 2000.

A. Ben-naim, The Journal of Chemical Physics, vol.54, p.3682, 1971.

. Ben-naim, A. Molecular Physics, vol.24, p.705, 1972.

T. Primorac, M. Po?ar, F. Sokoli?, L. Zorani?, and T. Urbic, Journal of Molecular, vol.262, p.46, 2018.

B. Hribar-lee and K. A. Dill, Acta Chimica Slovenica, vol.53, p.257, 2006.

J. Zielkiewicz, The Journal of Physical Chemistry, vol.99, issue.10, p.3357, 1995.

M. Goodman and I. Listowsky, Journal of The American Chemical Society, vol.84, p.3770, 1962.

S. Kumar, K. Modig, and B. Halle, Biochemistry, vol.42, p.13708, 2003.

C. Macphee, M. Perugini, W. Sawyer, and G. Howlett, FEBS Letters, vol.416, issue.3, p.265, 1997.

E. Haney, H. Hunter, K. Matsuzaki, and H. Vogel, Biochimica et Biophysica Acta (BBA) -Biomembranes, issue.8, p.1639, 2009.

D. Hong, M. Hoshino, R. Kuboi, and Y. Goto, Journal of The American Chemical Society, vol.121, p.8427, 1999.

S. Kuprin, A. Graslund, A. Ehrenberg, and M. Koch, Biochemical and Biophysical Research Communications, vol.217, p.1151, 1995.

T. Takamuku, T. Kumai, K. Yoshida, T. Otomo, and T. Yamaguchi, The Journal of Physical Chemistry A, vol.109, p.7667, 2005.

K. Gast, D. Zirwer, M. Mã?ller-frohne, and G. Damaschun, Protein Science, vol.8, p.625, 1999.

J. Martínez and L. Martínez, Journal of Computational Chemistry, vol.24, issue.7, p.819, 2003.

D. Evans and R. Watts, Molecular Physics, vol.32, issue.1, p.93, 1976.

M. Claessens, M. Ferrario, and J. Ryckaert, Molecular Physics, vol.50, issue.1, p.217, 1983.

O. Steinhauser, Chemical Physics, vol.73, issue.1-2, p.155, 1982.

P. Linse, Journal of the American Chemical Society, vol.106, issue.19, p.5425, 1984.

W. Jorgensen and D. Severance, Journal of the American Chemical Society, vol.112, issue.12, p.4768, 1990.

C. Wick, M. Martin, and J. Siepmann, The Journal of Physical Chemistry B, vol.104, issue.33, p.8008, 2000.

P. Bonnaud, C. Nieto-draghi, and P. Ungerer, The Journal of Physical Chemistry B, issue.14, p.3730, 2007.

G. Smith and R. Jaffe, The Journal of Physical Chemistry, vol.100, issue.23, p.9624, 1996.

C. Fu and S. X. Tian, Journal of Chemical Theory and Computation, vol.7, issue.7, p.2240, 2011.

G. Bussi, D. Donadio, and M. Parrinello, The Journal of Chemical Physics, vol.126, issue.1, p.14101, 2007.

A. H. Narten, The Journal of Chemical Physics, vol.67, issue.5, p.2102, 1977.

W. Jorgensen, J. Briggs, and M. Contreras, The Journal of Physical Chemistry, vol.94, issue.4, p.1683, 1990.

J. Stubbs, J. Potoff, and J. Siepmann, The Journal of Physical Chemistry B, issue.45, p.17596, 2004.

W. Jorgensen, The Journal of Physical Chemistry, vol.90, issue.7, p.1276, 1986.

B. Chen, J. Potoff, and J. Siepmann, The Journal of Physical Chemistry B, issue.15, p.3093, 2001.

L. Saiz, J. Padró, and E. Guàrdia, The Journal of Chemical Physics, vol.114, issue.7, p.3187, 2001.

A. Kaiser, O. Ismailova, A. Koskela, S. Huber, M. Ritter et al., Journal of Molecular Liquids, vol.189, p.20, 2014.

A. Gubskaya and P. Kusalik, The Journal of Physical Chemistry A, vol.108, issue.35, p.7151, 2004.

D. Kony, W. Damm, S. Stoll, and W. F. Van-gunsteren, Journal of Computational Chemistry, vol.23, issue.15, p.1416, 2002.

C. Vega and J. Abascal, Physical Chemistry Chemical Physics, vol.13, 2011.

M. Martin and J. Siepmann, The Journal of Physical Chemistry B, issue.14, p.2569, 1998.

C. Oostenbrink, D. Juchli, and W. Van-gunsteren, Chemphyschem, vol.6, issue.9, p.1800, 2005.

L. Vrbka and P. Jungwirth, Physical Review Letters, vol.95, p.148501, 2005.

M. Matsumoto, S. Saito, and I. Ohmine, Nature, p.409, 2002.

L. Albuquerque, C. Ventura, and R. Goncalves, Journal of Chemical & Engineering Data, vol.41, issue.4, p.685, 1996.

M. Moosavi and A. Rostami, Journal of Chemical & Engineering Data, vol.2017, issue.1, p.156

M. Zaoui-djelloul-daouadji, I. Mokbel, I. Bahadur, A. Negadi, J. Jose et al., Thermochimica Acta, vol.642, p.111, 2016.

J. George and N. Sastry, Journal of Chemical & Engineering Data, vol.48, p.1529, 2003.