Influence of Cyclic Dimer Formation on the Phase Behavior of Carboxylic Acids. II. Cross-Associating Systems

Janeček, Jiří; Paricaud, Patrice

doi:10.1021/jp4012125

Cited by 17 publications

(29 citation statements)

References 30 publications

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“…Compound The adjusted were -0.0099, -0.0012 and -0.0016 for the (412.6, 443.2 and 483.2) K isotherms, respectively. These values are one order of magnitude lower than the ones reported in previous publications [18,19].…”

Section: Modellingcontrasting

confidence: 65%

p–x Data of (Acetic Acid + Water) at T = (412.6, 443.2, 483.2) K

Román‐Ramírez

Leeke

2016

J. Chem. Eng. Data

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Experimental-data were measured for the (acetic acid + water) system at the temperatures of (412.6, 443.2 and 483.2) K between the pressures of 196 kPa and 1902 kPa over the entire range of concentrations. Experiments were carried out in a static-analytical equipment with quantitative analysis by GC. The experimental data were correlated with the Perturbed-Chain Statistical Associating Fluid Theory considering two association sites for acetic acid and four association sites for water.

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Section: Modellingcontrasting

confidence: 65%

p–x Data of (Acetic Acid + Water) at T = (412.6, 443.2, 483.2) K

Román‐Ramírez

Leeke

2016

J. Chem. Eng. Data

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“…In this work we will refer to this scheme as a 2B-DB association model. Janecek and Paricaud (JP) [19][20][21][22] incorporated the SJ double bonding approach into the Perturbed Chain Statistical Associating Fluid Theory (PC-SAFT) 6 EoS. JP demonstrated a significant improvement in PC- A drawback of both the SJ and JP approaches is a lack of generality of the derivation of the association free energy.…”

Section: Whilementioning

confidence: 99%

A general mixture equation of state for double bonding carboxylic acids with ≥2 association sites

Marshall

2018

The Journal of Chemical Physics

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In this paper, we obtain the first general multi-component solution to Wertheim's thermodynamic perturbation theory for the case that molecules can participate in cyclic double bonds. In contrast to previous authors, we do not restrict double bonding molecules to a 2-site association scheme. Each molecule in a multi-component mixture can have an arbitrary number of donor and acceptor association sites. The one restriction on the theory is that molecules can have at most one pair of double bonding sites. We also incorporate the effect of hydrogen bond cooperativity in cyclic double bonds. We then apply this new association theory to 2-site and 3-site models for carboxylic acids within the polar perturbed chain statistical associating fluid theory equation of state. We demonstrate the accuracy of the approach by comparison to both pure and multi-component phase equilibria data. It is demonstrated that the 3-site association model gives substantially a different hydrogen bonding structure than a 2-site approach. We also demonstrate that inclusion of hydrogen bond cooperativity has a substantial effect on a liquid phase hydrogen bonding structure.

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“…The importance of appropriate association scheme was extensively discussed only in the case of carboxylic acids which oscillate between 2B model and 1A model (in which molecules contain only a single site which is a model adequate for diluted systems in which the carboxylic groups form cyclic dimers). [50][51][52] Biomass based products are more and more used as substituent of petroleum fluids, both as fuels and as raw materials for the chemical industry. 53 The bio-oils are complex mixtures with a high content of oxygenated compounds containing mainly hydroxyl, carbonyl, ether, and carboxyl groups, i.e., groups which can participate on hydrogen bonding.…”

Section: Introductionmentioning

confidence: 99%

Size distribution of associated clusters in liquid alcohols: Interpretation of simulation results in the frame of SAFT approach

Janeček

Paricaud

2013

The Journal of Chemical Physics

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The size distribution and topology of associated clusters for primary alcohols is studied using molecular dynamics simulations. Liquid ethanol, propanol, butanol, hexanol, and octanol are simulated at pressure P = 1 bar and temperatures T = 300 K, T = 350 K, and T = 400 K. The fractions of molecules with different sets of hydrogen bonded partners, the size of associated cluster and the site-site distribution functions between atoms participating on hydrogen bonding are extracted from simulated trajectories. For all alcohols longer than ethanol, the length of the alkyl chain has only a marginal effect on the association. Consequently, related properties like coordination numbers of hydroxyl group, size distribution of associates, or fractions of differently coordinated alcohol molecules are independent on the molecular size. Although we employed a force-field without involved polarizability, we observe a positive cooperativity of hydrogen bonding simply as a consequence of steric and electrostatic interactions. The size and topology of associates is analyzed within the frame of 3B model of statistical association fluid theory. Although this approach enables good thermodynamic description of systems containing associating compounds, several insufficiencies appear in the description at molecular level. © 2013 AIP Publishing LLC.[http://dx.doi.org/10.1063/1.4827107]

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Influence of Cyclic Dimer Formation on the Phase Behavior of Carboxylic Acids. II. Cross-Associating Systems

Cited by 17 publications

References 30 publications

p–x Data of (Acetic Acid + Water) at T = (412.6, 443.2, 483.2) K

p–x Data of (Acetic Acid + Water) at T = (412.6, 443.2, 483.2) K

A general mixture equation of state for double bonding carboxylic acids with ≥2 association sites

Size distribution of associated clusters in liquid alcohols: Interpretation of simulation results in the frame of SAFT approach

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