, 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 ,
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
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
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)
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
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
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
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)
Average densities for the tested pure benzene systems (full lines) and their fluctuations. The values were calculated for production runs of already equilibrated systems ,
Hydrocarbon united atom radial distribution functions for the tested pure benzene systems ,
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 ,
Selected site-site structure factors for pure ethanol (left panel) and pure methanol (right panel), concerning UA and AA models, p.128 ,
Selected site-site RDFs for pure ethanol (left panel) and pure methanol (right panel), concerning the forcefield ,
Selected site-site correlation functions (main panel) and structure factors (inset) for 1-propanol, isopropanol and tert-butanol, p.129 ,
The LP correction for the benzene-pentane mixture, x BEN = 0.2, p.134 ,
The LP shift demonstrated for the benzene-acetone mixture ,
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
Snapshots of the equimolar ethanol water system at T = 150 K, p.136 ,
A detailed look at selected site-site structure factors (main panel) and rKBIs (inset) for the equilmolar ethanol-water mixture ,
Cluster size distribution probabilities versus cluster size for the: aqueous ethanol (left panel) and aqueous-tert-butanol mixture, p.137 ,
LP shift shown for aqueous propylamine, x PROP = 0.2, for site-site structure factors (main panel) and rKBIs (inset), p.138 ,
The LP shift, demonstrated for the equimolar mixture of 1,2-ethanediolwater ,
Clusters distributions of the diol oxygen sites (main panels) and water oxygen sites (insets), versus the cluster size, p.139 ,
Clusters distributions of the diol oxygen sites (main panels) and ethanol oxygen sites (insets), versus the cluster size, p.139 ,
140 List of Tables A.1. Thermodynamic results for tested benzene models, p.122 ,
Parameters used for tested acetone models. The sites are: C -central carbon atom; O -oxygen atom; M -methyl group united atom, p.124 ,
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 ,
Thermodinamical properties for tested diol forcefields. The experimental values at 25°C are taken from [229], p.130 ,
Thermodinamical properties for tested water forcefields. The experimental values at 25°C are taken from [229], p.131 ,
Thermodynamic properties for tested forcefields. The experimental values at 25°C are taken from [229] ,
Thermodynamic results for neat compounds, both original and modified ,
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