Structures and phase transition in a two-dimensional system of Gay-Berne molecules

Kundu, Pallabi; Mishra, Pankaj; Jaiswal, Ankit; Ram, Jokhan

doi:10.1016/j.molliq.2019.111769

Cited by 8 publications

(3 citation statements)

References 60 publications

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“…The CDFT is a convenient starting point for the microscopic structure and thermodynamic properties of inhomogeneous fluids [ 41 , 42 ]. It successfully accounts for the correlation and repulsive volume effects, and is widely applied to many fields of classical statistical mechanics, such as adsorption [ 43 , 44 , 45 , 46 ], phase transitions [ 47 , 48 , 49 , 50 , 51 , 52 , 53 , 54 ], inter-surface effective interactions [ 55 , 56 , 57 , 58 ], electrical double layer [ 6 , 59 , 60 , 61 , 62 , 63 ], polymer statistics [ 64 , 65 , 66 ], and solid [ 67 , 68 , 69 ].…”

Section: Introductionmentioning

confidence: 99%

On Capacitance and Energy Storage of Supercapacitor with Dielectric Constant Discontinuity

Zhou

2022

Nanomaterials

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The classical density functional theory (CDFT) is applied to investigate influences of electrode dielectric constant on specific differential capacitance Cd and specific energy storage E of a cylindrical electrode pore electrical double layer. Throughout all calculations the electrode dielectric constant varies from 5, corresponding to a dielectric electrode, to εwr = 108 corresponding to a metal electrode. Main findings are summarized as below. (i): By using a far smaller value of the solution relative dielectric constant εr = 10, which matches with the reality of extremely narrow tube, one discloses that a rather high saturation voltage is needed to attain the saturation energy storage in the ultra-small pore. (ii): Use of a realistic low εr = 10 value brings two obvious effects. First, influence of bulk electrolyte concentration on the Cd is rather small except when the electrode potential is around the zero charge potential; influence on the E curve is almost unobservable. Second, there remain the Cd and E enhancing effects caused by counter-ion valency rise, but strength of the effects reduces greatly with dropping of the εr value; in contrast, the Cd and E reducing effects coming from the counter-ion size enhancing remain significant enough for the low εr value. (iii) A large value of electrode relative dielectric constant εrw always reduces both the capacitance and energy storage; moreover, the effect of the εrw value gets eventually unobservable for small enough pore when the εrw value is beyond the scope corresponding to dielectric electrode. It is analyzed that the above effects take their rise in the repulsion and attraction on the counter-ions and co-ions caused by the electrode bound charges and a strengthened inter-counterion electrostatic repulsion originated in the low εr value.

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Section: Introductionmentioning

confidence: 99%

On Capacitance and Energy Storage of Supercapacitor with Dielectric Constant Discontinuity

Zhou

2022

Nanomaterials

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“…Despite serving as a point of reference for 3D phenomena, the phase behavior of a strictly 2D thermotropic GB LC system has been limited [113,114]. On the experimental front, optical microscopy commonly provides information on quasi-2D samples, and in most cases, data merely reflect 2D projections of an underlying 3D system [56,115].…”

Section: Introductionmentioning

confidence: 99%

A Bidimensional Gay-Berne Calamitic Fluid: Structure and Phase Behavior in Bulk and Strongly Confined Systems

et al. 2021

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A bidimensional (2D) thermotropic liquid crystal (LC) is investigated with Molecular Dynamics (MD) simulations. The Gay-Berne mesogen with parameterization GB(3, 5, 2, 1) is used to model a calamitic system. Spatial orientation of the LC samples is probed with the nematic order parameter: a sharp isotropic-smectic (I-Sm) transition is observed at lower pressures. At higher pressures, the I-Sm transition involves an intermediate nematic phase. Topology of the orthobaric phase diagram for the 2D case differs from the 3D case in two important respects: 1) the nematic region appears at lower temperatures and slightly lower densities, and 2) the critical point occurs at lower temperature and slightly higher density. The 2D calamitic model is used to probe the structural behavior of LC samples under strong confinement when either planar or homeotropic anchoring prevails. Samples subjected to circular, square, and triangular boundaries are gradually cooled to study how orientational order emerges. Depending on anchoring mode and confining geometry, characteristic topological defects emerge. Textures in these systems are similar to those observed in experiments and simulations of lyotropic LCs.

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“…Liquid crystals belong to the class of soft condensed matter physics which deals with complex structural and dynamic properties intermediate between true liquids and crystalline solids. 1,2 These are highly sensitive to external fields, boundary effects and thermal fluctuations. [3][4][5] This sensitivity imposes new interesting challenges to be tackled by the entire scientific community and thus widens the avenues of technological applications.…”

Section: Introductionmentioning

confidence: 99%

Stability, phase and absorption analysis of 4-alkenyl bicyclohexylnitrile: Thermodynamic and spectroscopic approaches

Sahoo

Sarma²,

Praveen

2021

JPS

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Thermodynamic and spectroscopic approaches have been adopted to analyse the stability, phase and absorption analysis of 4-alkenyl bicyclohexylnitrile. The atomic net charge and dipole moment at each atomic centre have been evaluated using the complete neglect differential overlap (CNDO/2) method. The modified Rayleigh-Schrodinger perturbation theory, along with multicentered-multipole expansion method, has been employed to evaluate long-range intermolecular interactions, while a "6-exp" potential function has been assumed for short-range interactions. The total interaction energy values of the alkenyl compound in tetrahydrofuran (THF) solvent have been calculated and compared with the values of the pure form of the compound. These energy values have been used as the input to calculate the thermodynamic parameters of each configuration at room (300 K) and nematic-isotropic transition (364.7 K). The UV-Visible spectra of the compound in pure form and THF medium have been studied. The phase and UV stabilities of the compound have been discussed.

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Structures and phase transition in a two-dimensional system of Gay-Berne molecules

Cited by 8 publications

References 60 publications

On Capacitance and Energy Storage of Supercapacitor with Dielectric Constant Discontinuity

On Capacitance and Energy Storage of Supercapacitor with Dielectric Constant Discontinuity

A Bidimensional Gay-Berne Calamitic Fluid: Structure and Phase Behavior in Bulk and Strongly Confined Systems

Stability, phase and absorption analysis of 4-alkenyl bicyclohexylnitrile: Thermodynamic and spectroscopic approaches

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