Prediction of the properties of model polymer solutions and blends

Ghonasgi, D.; Chapman, Walter G.

doi:10.1002/aic.690400514

Cited by 86 publications

(67 citation statements)

References 41 publications

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“…By considering the next-to-nearestneighbor cavity correlation function, Hu et al (1995) obtained a more accurate EOS for hard-sphere chain fluid mixtures in good agreement with computer simulation data. In other SAFT-related studies, a number of successful efforts have incorporated a more accurate description of the structure and free energy of the monomer reference fluid (Ghonasgi and Chapman, 1994;, Paredes et al, 2001, Paricaud et al, 2002. For example, Gross and Sadowski (2001) applied second-order Barker-Henderson perturbation theory to a hard-chain reference fluid to improve the SAFT equation of state.…”

Section: Equations Of State (Eos)mentioning

confidence: 98%

Thermodynamics of fluid‐phase equilibria for standard chemical engineering operations

2004

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Section: Equations Of State (Eos)mentioning

confidence: 98%

Thermodynamics of fluid‐phase equilibria for standard chemical engineering operations

2004

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“…These include the reference interaction site model (RISM) [1--4], polymer RISM [5,6], the perturbed-hard-chain theories (PHCT) [7,8], lattice theories [9], generalized Flory dimer theory (GFD) [ 10], Wertheim's thermodynamic perturbation theory (TPT1 and TPT2) for a polydisperse mixture of polymers [ 11 ], the statistical associating-fluid theory (SAFT) [ 12,13], Chiew's Percus-Yevick chain (PYC) equation of state for chain and star molecules [14], SAFT dimer (SAFT-D) [ 15], square-well-chain equation of state [ 16], and SAFT extended to chains of Lennard-Jones segments [17][18][19]. Except for RISM, which is an integral-equation theory, each of these theories is in the form of an equation of state.…”

Section: Introductionmentioning

confidence: 99%

Prediction of the thermodynamic properties of complex polyatomic hydrogen bonding fluids

1995

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A new theory for intramolecular hydrogen bonding of flexible hard chain molecules in the absence of intermolecular association is presented. The theory predicts tile change in thermodynamic properties due to intramolecular association and the fraction of nonbonded chains. Comparisons with molecular simulation results are presented to demonstrate tile accuracy of tile theory. By considering the limit of complete association, an accurate equation of state of cyclic molecules is obtained.

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“…1,2 An important step in the development of such equations of state is obtaining an accurate statistical-mechanical description of certain model fluids. Model fluids that were extensively studied, in this respect, are, for example, hard-sphere chains, [3][4][5][6][7][8][9][10][11] squarewell (SW) chains, [12][13][14][15][16][17][18][19][20] Lennard-Jones (LJ) chains, 15,[21][22][23][24][25][26][27] and, more recently, chains interacting with Mie potentials. 27,28 The theoretical description of these fluids is largely based on Wertheim's Thermodynamic Perturbation Theory (TPT).…”

Section: Introductionmentioning

confidence: 99%

On the vapor-liquid equilibrium of attractive chain fluids with variable degree of molecular flexibility

Westen

Vlugt

Groß

2015

The Journal of Chemical Physics

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Articles you may be interested inOn the vapor-liquid equilibrium of attractive chain fluids with variable degree of molecular flexibility We study the isotropic (vapor and liquid) phase behavior of attractive chain fluids. Special emphasis is placed on the role of molecular flexibility, which is studied by means of a rod-coil model. Two new equations of state (EoSs) are developed for square-well-(SW) and Lennard-Jones (LJ) chain fluids. The EoSs are developed by applying the perturbation theory of Barker and Henderson (BH) to a reference fluid of hard chain molecules. The novelty of the approach is based on (1) the use of a recently developed hard-chain reference EoS that explicitly incorporates the effects of molecular flexibility, (2) the use of recent molecular simulation data for the radial distribution function of hard-chain fluids, and (3) a newly developed effective segment size, which effectively accounts for the soft repulsion between segments of LJ chains. It is shown that the effective segment size needs to be temperature-, density-, and chain-length dependent. To obtain a simplified analytical EoS, the perturbation terms are fitted by polynomials in density (SW and LJ), chain length (SW and LJ), and temperature (only for LJ). It is shown that the equations of state result in an accurate description of molecular simulation data for vapor-liquid equilibria (VLE) and isotherms of fully flexible SW-and LJ chain fluids and their mixtures. To evaluate the performance of the equations of state in describing the effects of molecular flexibility on VLE, we present new Monte Carlo simulation results for the VLE of rigid linear-and partially flexible SW-and LJ chain fluids. For SW chains, the developed EoS is in a good agreement with simulation results. For increased rigidity of the chains, both theory and simulations predict an increase of the VL density difference and a slight increase of the VL critical temperature. For LJ chains, the EoS proves incapable of reproducing part of these trends. C 2015 AIP Publishing LLC.[http://dx

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Prediction of the properties of model polymer solutions and blends

Cited by 86 publications

References 41 publications

Thermodynamics of fluid‐phase equilibria for standard chemical engineering operations

Thermodynamics of fluid‐phase equilibria for standard chemical engineering operations

Prediction of the thermodynamic properties of complex polyatomic hydrogen bonding fluids

On the vapor-liquid equilibrium of attractive chain fluids with variable degree of molecular flexibility

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