Influence of the Displacement out of the Center of Mass and Nonaxiality of the Dipole on the Thermodynamics of Liquids Composed of Linear Dipole Molecules

Lago, S.; Gámez, Francisco; Cortada, M.; Merkling, Patrick J.; Garzón, B.

doi:10.1021/jp801680z

Cited by 6 publications

(1 citation statement)

References 42 publications

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“…5CB (4-cyano-4′-pentylbiphenyl), as a kind of thermotropic liquid crystal (LC) material, has been widely used in various advanced electro-optical device or photonic materials, − due to the fact that its nematic ordering occurs at the normal temperature. In recent years, considerable experimental efforts − have been made to study the thermodynamics, dynamics, and phase behavior of 5CB systems.…”

Section: Introductionmentioning

confidence: 99%

Coarse-Grained Molecular Dynamics Simulations of the Phase Behavior of the 4-Cyano-4′-pentylbiphenyl Liquid Crystal System

Zhang

et al. 2012

J. Phys. Chem. B

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In this paper, with the aim to establish a rational coarse-grained (CG) model for the 4-cyano-4'-pentylbiphenyl (5CB) molecule, we construct three possible CG models (5P, 6P, and 7P) and then determine the bonded and nonbonded interaction parameters separately. For the intramolecular bonded interactions, the bond and angle distributions of the 5CB bulk phase are used as the target properties. For the nonbonded interactions between CG particles, we combine the structure-based and thermodynamic quantities-based methods for the parametrization of CG interaction potentials and attempt to use several fragment molecular systems to derive the CG nonbonded interaction parameters in order to maintain the transferability of our CG models to some extent. Finally, we fix the optimal nonbonded LJ parameters between CG bead pairs such that the results from CG simulations not only correctly reproduce the experimental density and the nematic LC state at 300 K and 1 atm but also reasonably approximate the local structural properties calculated from the underlying atomistic model. Through comparison of the resulting CG data with target properties, the 6P model is found to be the best one among the three, and then we use this model to investigate the phase behavior and dynamic properties. Our results show that the phase transition temperature from nematic to isotropic phase and the diffusion coefficients are reproduced very well, demonstrating the rationality of the 6P model. Our coarse-grained process should have implications for constructing CG models for nCB series or molecules with similar architectures.

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Section: Introductionmentioning

confidence: 99%

Coarse-Grained Molecular Dynamics Simulations of the Phase Behavior of the 4-Cyano-4′-pentylbiphenyl Liquid Crystal System

Zhang

et al. 2012

J. Phys. Chem. B

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Aktuelle Trends in der Thermodynamik in endlicher Zeit

Andresen

2011

Angewandte Chemie

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Das Leitmotiv der Thermodynamik in endlicher Zeit (“finite‐time thermodynamics”) ist der Preis der Ungeduld und seine Minimierung. Reversible Prozesse können vollständig effizient sein, laufen jedoch meist unverhältnismäßig langsam ab. In allen Situationen – chemisch, mechanisch oder ökonomisch – sind wir bereit, mehr zu zahlen, damit eine Aufgabe schneller erledigt wird. Die Thermodynamik in endlicher Zeit befasst sich mit der Entwicklung von Methoden, diese Zusatzkosten zu begrenzen, wobei diese nicht zwingend monetär sein müssen, sondern sich auch auf Energieaufwand, Entropieproduktion oder dergleichen beziehen können. Die Thermodynamik in endlicher Zeit bietet Verfahren, den optimalen Pfad oder Betriebsmodus bei minimalem Zusatzaufwand zu berechnen. Ausgangspunkt ist es dabei, das System durch den Einfluss einer zeitlich variierenden Umgebung auf den optimalen Weg zu bringen; dies ist wie das Lenken eines Pferdes, das man einer Karotte an einem Stock nachlaufen lässt.

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Current Trends in Finite‐Time Thermodynamics

2011

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The cornerstone of finite-time thermodynamics is all about the price of haste and how to minimize it. Reversible processes may be ultimately efficient, but they are unrealistically slow. In all situations-chemical, mechanical, economical-we pay extra to get the job done quickly. Finite-time thermodynamics can be used to develop methods to limit that extra expenditure, be it in energy, entropy production, money, or something entirely different. Finite-time thermodynamics also includes methods to calculate the optimal path or mode of operation to achieve this minimal expenditure. The concept is to place the system of interest in contact with a time-varying environment which will coax the system along the desired path, much like guiding a horse along by waving a carrot in front of it.

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Influence of the Displacement out of the Center of Mass and Nonaxiality of the Dipole on the Thermodynamics of Liquids Composed of Linear Dipole Molecules

Cited by 6 publications

References 42 publications

Coarse-Grained Molecular Dynamics Simulations of the Phase Behavior of the 4-Cyano-4′-pentylbiphenyl Liquid Crystal System

Coarse-Grained Molecular Dynamics Simulations of the Phase Behavior of the 4-Cyano-4′-pentylbiphenyl Liquid Crystal System

Aktuelle Trends in der Thermodynamik in endlicher Zeit

Current Trends in Finite‐Time Thermodynamics

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