Interfullerene Interaction and Properties of Fullerites

Abstract

The correlation is revealed between the mass of a molecule of C cn fullerene and the properties of fcc-fullerites such as the sublimation energy, the distance between the centers of the nearest molecules, the Grьneisen parameter, bulk modulus at zero pressure and temperature. The data of correlation dependences are used to determine the parameters of the Mie-Lennard-Jones pair potential for interfullerene interaction in fcc-fullerites. The thus determined parameters of the potential are used to calculate the properties of fullerites and obtain good agreement with known literature data. It is demonstrated that, at nc ≤ 15 to 20, crystals of C nc fullerites are unstable. At the same time, fullerites with nc ≥ 100 will have anomalously low values of surface energy, and this must bring about the fragmentation of nanoclusters of C nc molecules this large. The parameters of the triple and critical points of fullerenes are estimated. A study is made of the evolution of the potential parameters and of the properties identified above with the variation of the molecular mass of fullerene.

Modeling Thermal Conductivity of Electrolyte Mixtures in Wide Temperature and Pressure Ranges: Seawater and Its Main Components

“…The experimental data for the NaCl + H 2 O solutions that are summarized in Table 1 are, in general, in reasonably good agreement with each other. The model reproduces the data of Nagasaka et al [10], Assael et al [5], Magomedov [1], Abdulagatov and Magomedov [2], Ramires et al [11], and Abdullayev et al [7] with an average deviation of 0.50 % over a temperature range from 274.1 K to 473.15 K, at pressures from 1 bar to 1000 bar and for NaCl mole fractions ranging from 0 to 0.096 (or molalities up to 5.89). This concentration range is reasonably close to the solubility limit of NaCl.…”

“…The thermal conductivity of an electrolyte solution is expressed as a sum of three contributions, i.e., λ = λ H 2 O + λ s + λ s−s (1) where λ H 2 O is the thermal conductivity of the solvent (water), λ s is a contribution of individual species, and λ s−s is a contribution of interactions between pairs of species. For aqueous systems, the λ 0 term is calculated from the 2011 IAPWS formulation for the thermal conductivity of pure water [19] and is evaluated at the temperature and pressure of the mixture.…”

“…A substantial amount of experimental data is available for these systems in the literature. In particular, comprehensive measurements have been reported for binary and multicomponent mixtures of NaCl, KCl, MgCl 2 , CaCl 2 , Na 2 SO 4 , K 2 SO 4 , and MgSO 4 over wide ranges of composition, temperature, and pressure [1][2][3][4][5][6][7][8][9][10][11][12]. For other salts, data are available at moderate pressures, near vapor-liquid saturation.…”

“…composition on the thermal conductivity of binary and multicomponent salt solutions [1][2][3][4][5][6][7][8][9][10][11][12]. Thus, an extensive database exists that makes it possible to develop a comprehensive model for thermal conductivity.…”

Thermodynamic reassessment of the Cd−Zn system

“…The liquidus temperature was determined by Oelson et al [13], Heycock and Neville [14], Hindrichs [15] and Magomedov [16]. The solvus and solidus temperature was determined by Owen and Davies [17], Jenkins [18] and Stockdale [19] with regard to the Cd-rich side, and Oelson et al [13], Davies et al [17], Jenkins [18], Boas [20] and Brown [21] for the Zn-rich side of the boundaries.…”