The Experts below are selected from a list of 216 Experts worldwide ranked by ideXlab platform
Amyn S. Teja - One of the best experts on this subject based on the ideXlab platform.
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A modified rough Hard-Sphere Model for the viscosity of molten salts
Fluid Phase Equilibria, 2016Co-Authors: Xiaopo Wang, Amyn S. TejaAbstract:Abstract We present a new Model for the viscosity of molten salts based on the modified Rough-Hard-Sphere (RHS) scheme of DiGuilio and Teja. The Model employs the properties of argon to obtain smooth-Hard-Sphere (SHS) viscosity, and the melting points of the molten salts as characteristic parameters. The performance of the Model to correlate/predict the viscosities of 38 molten salts is examined in this work. Our results show that the viscosities of these molten salts can be correlated with an AAD (average absolute deviation between calculated and experimental values) of 1.50% using one adjustable parameter for each salt. In addition, values of the adjustable parameter exhibit regular trends with the melting point of the salt for a series of salts with a common anion.
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thermal conductivities of the ethanolamines
Journal of Chemical & Engineering Data, 1992Co-Authors: Ralph M Diguilio, William L Mcgregor, Amyn S. TejaAbstract:A relative transient hot-wire technique was used to measure the liquid thermal conductivity of seven ethanolamines. Data are reported at temperatures from 298 to 470 K with an estimated accuracy of ±2%. The data were correlated with a modified hard sphere Model within the accuracy of the measurements
K. Srinivasa Rao - One of the best experts on this subject based on the ideXlab platform.
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A new interpretation of the sticky hard sphere Model
The Journal of Chemical Physics, 1991Co-Authors: S. V. G. Menon, C. Manohar, K. Srinivasa RaoAbstract:The basic results of the sticky hard sphere Model are derived using a perturbative solution of the factorized form of the Ornstein–Zernike equation and the Percus–Yevick closure relation. The perturbation parameter is Δ/(σ+Δ), where Δ and σ are, respectively, the width of the attractive square well pair potential and the hard core diameter. This derivation leads naturally to an expression for the stickiness parameter, different from the one conventionally used, without invoking the concept of an infinitely deep potential. The theoretical structure factor is compared with two sets of Monte Carlo simulation data and excellent agreement is observed in both cases without the scaling of the square well potential suggested in literature.
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Application of Baxter's sticky Hard-Sphere Model to non-ionic micelles
Physica B: Condensed Matter, 1991Co-Authors: K. Srinivasa Rao, S. V. G. Menon, C. Manohar, Prem S. Goyal, B.a. Dasannacharya, V.k. Kelkar, B. MishraAbstract:In this paper we apply Baxter's sticky Hard-Sphere Model to analyse small-angle neutron scattering data from a non-ionic micellar solution of Triton X-100. We justify the applicability of this Model by comparing the theoretical value of S(Q) with the Monte Carlo simulation results. We demonstrate that the Model yields reasonable value for the interparticle potential well depth, thus making it more appropriate than the mean spherical approximation.
Carlos Vega - One of the best experts on this subject based on the ideXlab platform.
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on fluid solid direct coexistence simulations the pseudo hard sphere Model
Journal of Chemical Physics, 2013Co-Authors: Jorge R Espinosa, Eduardo Sanz, Chantal Valeriani, Carlos VegaAbstract:We investigate methodological issues concerning the direct coexistence method, an increasingly popular approach to evaluate the solid-fluid coexistence by means of computer simulations. The first issue is the impact of the simulation ensemble on the results. We compare the NpT ensemble (easy to use but approximate) with the NpzT ensemble (rigorous but more difficult to handle). Our work shows that both ensembles yield similar results for large systems (>5000 particles). Another issue, which is usually disregarded, is the stochastic character of a direct coexistence simulation. Here, we assess the impact of stochasticity in the determination of the coexistence point. We demonstrate that the error generated by stochasticity is much larger than that caused by the use of the NpT ensemble, and can be minimized by simply increasing the system size. To perform this study we use the pseudo Hard-Sphere Model recently proposed by Jover et al. [J. Chem. Phys. 137, 144505 (2012)], and obtain a coexistence pressure of...
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A Monte Carlo study of the influence of molecular flexibility on the phase diagram of a fused hard sphere Model
The Journal of Chemical Physics, 2002Co-Authors: Carl Mcbride, Carlos VegaAbstract:A study of a rigid fully flexible fused hard sphere Model [C. McBride, C. Vega, and L. G. MacDowell, Phys. Rev. E 64, 011703 (2001)] is extended to the smectic and solid branches of the phase diagram. Computer simulations have been performed for a completely rigid Model composed of 15 fused hard spheres (15+0), a Model of 15 fused hard spheres of which 2 monomers at one end of the Model form a flexible tail (13+2), and a Model consisting of 15 fused hard spheres with 5 monomers forming a flexible tail (10+5). For the 15+0 Model the phase sequence isotropic–nematic–smectic A–columnar is found on compression, and the sequence solid–smectic A–nematic–isotropic on expansion. For the 13+2 Model the phase sequence isotropic–nematic–smectic C is found on compression, and the sequence solid–smectic A–nematic–isotropic on expansion. For the 10+5 Model the phase sequence isotropic–glass is found on compression. The expansion runs displayed the phase sequence solid–smectic A–isotropic. The introduction of flexibilit...
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Liquid crystal phase formation for the linear tangent hard sphere Model from Monte Carlo simulations
The Journal of Chemical Physics, 2001Co-Authors: Carlos Vega, Carl Mcbride, Luis G. MacdowellAbstract:Monte Carlo simulations have been performed for the linear tangent hard sphere Model. The Models considered in this work consisted of m=3, 4, 5, 6, and 7 monomer units. For the Models m=3 and m=4 we find an isotropic fluid and an ordered solid. For the m=5 Model we find the sequence of phases isotropic–nematic–smectic A on compression, and the sequence solid–smectic A–isotropic on expansion. We suggest that the nematic phase for this Model is meta stable. For the Model m=6 we observe the phase sequence isotropic–nematic–smectic A on compression, and the sequence ordered solid–smectic A–nematic–isotropic on expansion. We observe a similar sequence on expansion of the m=7 Model. The results for the m=7 Model are in good agreement with those of Williamson and Jackson [J. Chem. Phys. 108, 10294 (1998)]. It was suggested by Flory [Proc. R. Soc. London, Ser. A 234, 73 (1956)] that liquid crystal phases could exist for length to breadth ratios ⩾5.437, i.e., m⩾6. In this work we place the lower bound at m⩾5.
Yunha Zhao - One of the best experts on this subject based on the ideXlab platform.
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Prediction of Radial Distribution Function of Particles in a Gas−Solid Fluidized Bed Using Discrete Hard-Sphere Model
Industrial & Engineering Chemistry Research, 2009Co-Authors: Shuyan Wang, Guodong Liu, Bai Yinghua, Jianmin Ding, Yunha ZhaoAbstract:Flow behavior of particles in a two-dimensional bubbling fluidized bed is predicted by using discrete Hard-Sphere Model for particle−particle collision. Quantities of radial distribution functions of monosized particles, binary-sized particles, and binary density particles are obtained. Experimentally or theoretically proposed formulations for the radial distribution functions are evaluated based on our numerically predicted results. For monosized particles, the simulated radial distribution functions are in agreement with computed results from both Bagnold equation (1954) and Ma and Ahmadi (1986) equation. For the binary mixture with the different diameters but identical density, the pair radial distribution functions proposed by Boublik (1970) and Mansoori et al. (1971) agree with simulated data. For binary mixture of different densities, a modified equation of the pair radial distribution function is proposed to correlate from our simulation results.
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Prediction of Radial Distribution Function of Particles in a Gas−Solid Fluidized Bed Using Discrete Hard-Sphere Model
Industrial & Engineering Chemistry Research, 2008Co-Authors: Shuyan Wang, Guodong Liu, Bai Yinghua, Jianmin Ding, Yunha ZhaoAbstract:Flow behavior of particles in a two-dimensional bubbling fluidized bed is predicted by using discrete Hard-Sphere Model for particle−particle collision. Quantities of radial distribution functions ...
S. V. G. Menon - One of the best experts on this subject based on the ideXlab platform.
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A new interpretation of the sticky hard sphere Model
The Journal of Chemical Physics, 1991Co-Authors: S. V. G. Menon, C. Manohar, K. Srinivasa RaoAbstract:The basic results of the sticky hard sphere Model are derived using a perturbative solution of the factorized form of the Ornstein–Zernike equation and the Percus–Yevick closure relation. The perturbation parameter is Δ/(σ+Δ), where Δ and σ are, respectively, the width of the attractive square well pair potential and the hard core diameter. This derivation leads naturally to an expression for the stickiness parameter, different from the one conventionally used, without invoking the concept of an infinitely deep potential. The theoretical structure factor is compared with two sets of Monte Carlo simulation data and excellent agreement is observed in both cases without the scaling of the square well potential suggested in literature.
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Application of Baxter's sticky Hard-Sphere Model to non-ionic micelles
Physica B: Condensed Matter, 1991Co-Authors: K. Srinivasa Rao, S. V. G. Menon, C. Manohar, Prem S. Goyal, B.a. Dasannacharya, V.k. Kelkar, B. MishraAbstract:In this paper we apply Baxter's sticky Hard-Sphere Model to analyse small-angle neutron scattering data from a non-ionic micellar solution of Triton X-100. We justify the applicability of this Model by comparing the theoretical value of S(Q) with the Monte Carlo simulation results. We demonstrate that the Model yields reasonable value for the interparticle potential well depth, thus making it more appropriate than the mean spherical approximation.
