30 No. system. Comparative Study of the Collective Dynamics of Proteins and Inorganic Nanoparticles. We present a detailed characterization of glycerol backbone conformation based on the traditional classification introduced by Bastiansen, defined in terms of glycerol’s OCCC dihedral angles. The excess molar volumes becomes less negative as the temperature is raised indicating volume expansion which points out the decrease in the interactions between glycerol and water molecules with increase in temperature. The calculated density values using Eq. Fakhree, A. Jouyban, Volumetric properties of the glycerol formal + water cosolvent system and correlation with the Jouyban-Acree model, Phys. For this reason it is necessary to characterize the volumetric behavior of these binary mixtures as a function of temperature in order to extend the physicochemical information available for liquid mixtures used in pharmacy and cosmetics. Kapadi, D.G. On the other hand, the excess volumes calculated from Eq. We perform molecular dynamics simulations of glycerol (propane-1,2,3-triol) at normal pressure and a wide range of temperatures (300–460 K) and study the sensitivity of simulation results to the force field (FF) considered. David A. Jahn, Jessina Wong, Johannes Bachler, Thomas Loerting, Nicolas Giovambattista. The mixture density increases very close to linearly with increasing glycerol concentration. [ Links ], 16. 2 Liver and Gastrointestinal Diseases Research Center, Tabriz University of Medical Sciences, Tabriz, Iran. [ Links ], 20. This page was last edited on 12 November 2020, at 12:42 (UTC). Cristancho, P.C. In almost all cases the determination coefficient values obtained were greater than 0.98. Besides, the volume thermal expansion coefficients are also calculated founding values from 2.51 x 10 -4 K -1 for water to 7.24 x 10 -4 K -1 for glycerol at 298.15 K. The Jouyban-Acree model was used for density and molar volume correlations of the studied mixtures at different temperatures. 7 was calculated (27): Table 6 and Figure 9 show (θH 0-Exc /θp) values at 298.15 K. It follows that this property is negative in all compositions, indicating an increase in the excess molar enthalpy as the pressure is increased. Please, select the weight unit (kilogram, tonne, pound, etc. Very simple isn't it? Your Mendeley pairing has expired. Pharm. The model fits very well to the experimental data. Trevor R. Fisher, Guobing Zhou, Yijun Shi, Liangliang Huang. Thermodynamics, 35, 239 (2003). On the other hand, Ï values obtained for glycerol + water mixtures were in general lower than those obtained for ethanol + water (13) and 1,2-propanediol + water (14) although third degree regular polynomials were used to describe these systems. For example, mass in kg and volume in liters. We will call 0.003785411784 the volume conversion factor - vcf, volume in cubic meters = volume in gallons × vcf or vm³ = vgal × vcf (2), Now, dividing the equation (1) by the equation (2), we get, mkgvm³ = mlbvgal × mcfvcf, but mkgvm³ is, by definition, the density (d) in kg/m³, so. We employ five commonly used FFs: (i) AMBER, (ii) CHARMM22, and (iii) three versions of the OPLS-AA FF (OPLS1, OPLS2, and OPLS3). 2.1.2 Glycerin’s Viscosity. [ Links ], 14. 61-66. [ Links ], 29. Valentin Diez-Cabanes, Giacomo Prampolini, Antonio Francés-Monerris, Antonio Monari, Mariachiara Pastore. We perform molecular dynamics simulations of glycerol (propane-1,2,3-triol) at normal pressure and a wide range of temperatures (300–460 K) and study the sensitivity of simulation results to the force field (FF) considered. This information is useful to understand the intermolecular interactions present in liquid pharmaceutical systems (8). log 10 of Glycerol vapor pressure. This implies that, from the microscopic point of view, these glycerol models may provide very different liquid environments for, for example, guest biomolecules and hence may play a relevant role in interpreting simulation results involving glycerol-based solutions. Liq., DOI: 10.1080/00319104.2011.584311. We have the density table at the bottom of this web page that shows us the densities values in kg/m³, so we will use the folowing formula (see why below): mass = d × v × vcfmcf, where mcf is the conversion factor to convert from gram to kilogram (table near the end of this page) and vcf is the conversion factor to convert from milliliter to cubic meters. In all cases the density decreases almost linearly as the temperature increases except for water which is not linear. As a sugar substitute, it has approximately 27 kilocalories per teaspoon (sugar has 20) and is 60% as sweet as sucrose. Liquids, 127, 90 (2006). In the same way, density of mixtures increases almost linearly with the glycerol proportion. Pinzón, H.J. Lide, "CRC Handbook of Chemistry and Physics", 84 th ed., CRC Press LLC, Boca Raton, 2003. Specifically, for FFs i and ii and OPLS3, the values of D(T) are remarkably close to the experimental values over the whole range of temperatures studied. Viscoelasticity of glycerol at ultra-high frequencies investigated via molecular dynamics simulations. That is exactly the formula that we use in this calculator. Comparative Study of Water-Mediated Interactions between Hydrophilic and Hydrophobic Nanoscale Surfaces. On the other hand, some other theoretical and experimental techniques have been used to investigate the nanoscopic structure of these mixtures. 3. from the ACS website, either in whole or in part, in either machine-readable form or any other form Esmael J. Haddadian, Hao Zhang, Karl F. Freed, Jack F. Douglas. [ Links ], 24. For example, mass in kg and volume in liters. Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated Hydrocarbons. Information. Colomb. Redlich and Kister (26) introduced in 1948 the general form of Eq. In comparison with experiments, FFs i and iii provide reasonable estimations of ρ(T) with deviations of ≤4.5%; for FF ii, deviations in density are more pronounced, ≤9%. A. Barton, "Handbook of Solubility Parameters and Other Cohesion Parameters", 2 nd ed., CRC Press, New York, 1991, pp. The density of different liquids has a wide range. Table 6 and Figure 8 show this property at 298.15 K (this value is constant over the entire temperature interval considered, that is, from 288.15 K to 303.15 K), which was obtained considering parabolic behavior of (θV 0-Exc /θT) in almost all mixtures studied, except the last two. All FFs indicate that the conformer population varies smoothly with temperature. Glycerol revisited molecular dynamic simulations of structural, dynamical, and thermodynamic properties. The x 1, x 2 are mole fractions of cosolvent and water, respectively. ), then press / click the 'Calculate' button. Development and Validation of Quantum Mechanically Derived Force-Fields: Thermodynamic, Structural, and Vibrational Properties of Aromatic Heterocycles. Cienc. As noted in Introduction, Eq. Hüsamettin D. Özeren, Manon Guivier, Richard T. Olsson, Fritjof Nilsson. Excess molar volumes and partial molar volumes were investigated from density values of the literature for glycerol + water mixtures at temperatures from (288.15 to 303.15) K. Excess molar volumes were fitted by Redlich-Kister equation and compared with values of literature for other similar systems. The density, viscosity, and thermal conductivity of ethylene glycol + water, diethylene glycol + water, and triethylene glycol + water mixtures were measured at temperatures ranging from 290 K to 450 K and concentrations ranging from 25 mol % glycol to 100 mol % glycol. Juan C. Araque, Jeevapani J. Hettige, Claudio J. Margulis. density of water. It is also used as filler in commercially prepared low-fat foods (e.g., cookies), and as a thickening agent in liqueurs. Chun, "Physical Chemical Principles in the Pharmaceutical Sciences", 4 th ed., Lea & Febiger, Philadelphia, 1993. Quím. This article is cited by
[ Links ], 15. [ Links ], 5. Results for salinities I, III and V as a function of glycerol concentration and temperature are graphically displayed in Fig. Notes: the results in this calculator are rounded (by default) to 3 significant figures. D.R. Dynamical and Environmental Effects on the Optical Properties of an Heteroleptic Ru(II)–Polypyridine Complex: A Multilevel Approach Combining Accurate Ground and Excited State QM-Derived Force Fields, MD and TD-DFT.