Equilibrium theory of molecular fluids: Structure and freezing transitions

Ram, Jokhan

doi:10.1016/j.physrep.2014.01.004

Cited by 14 publications

(8 citation statements)

References 264 publications

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“…The detailed theoretical background has been well expounded and reviewed in a variety of reading materials. [58,[61][62][63][64] In recent years, successful applications of the 3D-RISM-KH theory within multiple solvated biomolecular systems has also been reported. [65][66][67][68][69][70] This prevalence in applications is likely related to the solid theoretical platform it stands on and the more efficient computational algorithm involving solving solely the integral equations, revealing a comprehensive solvation structure in the statisticalmechanical ensembles.…”

Section: In Silico Methods Predicting Water Positionsmentioning

confidence: 99%

Advances in the Treatment of Explicit Water Molecules in Docking and Binding Free Energy Calculations

Maffucci

Contini

2020

CMC

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Section: In Silico Methods Predicting Water Positionsmentioning

confidence: 99%

Advances in the Treatment of Explicit Water Molecules in Docking and Binding Free Energy Calculations

Maffucci

Contini

2020

CMC

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“…The static structure factors in confined geometry encode two-particle correlations which can be calculated in liquid-state theory by suitable closures of the inhomogeneous Ornstein-Zernike relation [83][84][85]. For hard spheres the Percus-Yevick theory (PY) has been shown to yield a successful description also in slit geometry [48,49,68,79].…”

Section: B Static Propertiesmentioning

confidence: 99%

“…The goal of the present paper is to further elaborate on the glassy dynamics in confinement and to provide a comparison between numerical results of the MCT in confinement to event-driven molecular dynamics simulations for slightly polydisperse hard-sphere systems. We compare simulations for the density profile to numerical results obtained from density-functional theory with fundamental-measure functionals [81,82] and the matrixvalued static structure factors including now higher-order modes obtained using the inhomogeneous Percus-Yevick closure [48,49,[83][84][85]. Then we discuss for the first time the nonergodicity parameters from the MCT equations in the long-time limit for the coherent dynamics.…”

Section: Introductionmentioning

confidence: 99%

Nonergodicity parameters of confined hard-sphere glasses

et al. 2017

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Within a recently developed mode-coupling theory for fluids confined to a slit we elaborate numerical results for the long-time limits of suitably generalized intermediate scattering functions. The theory requires as input the density profile perpendicular to the plates, which we obtain from density functional theory within the fundamental-measure framework, as well as symmetry-adapted static structure factors, which can be calculated relying on the inhomogeneous Percus-Yevick closure. Our calculations for the nonergodicity parameters for both the collective as well as for the self motion are in qualitative agreement with our extensive event-driven molecular dynamics simulations for the intermediate scattering functions for slightly polydisperse hard-sphere systems at high packing fraction. We show that the variation of the nonergodicity parameters as a function of the wavenumber correlates with the in-plane static structure factors, while subtle effects become apparent in the structure factors and relaxation times of higher mode indices. A criterion to predict the multiple reentrant from the variation of the in-plane static structure is presented.

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“…Reviews of DFT (some of which include comments on DDFT) can be found in Refs. [140,[142][143][144][145][146][147][148]. Books discussing DFT include Refs.…”

Section: Variational Principlementioning

confidence: 99%

Classical dynamical density functional theory: from fundamentals to applications

Vrugt

Löwen

Wittkowski

2020

Advances in Physics

189

220

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Classical dynamical density functional theory (DDFT) is one of the cornerstones of modern statistical mechanics. It is an extension of the highly successful method of classical density functional theory (DFT) to nonequilibrium systems. Originally developed for the treatment of simple and complex fluids, DDFT is now applied in fields as diverse as hydrodynamics, materials science, chemistry, biology, and plasma physics. In this review, we give a broad overview over classical DDFT. We explain its theoretical foundations and the ways in which it can be derived. The relations between the different forms of deterministic and stochastic DDFT as well as between DDFT and related theories, such as quantum-mechanical time-dependent DFT, mode coupling theory, and phase field crystal models, are clarified. Moreover, we discuss the wide spectrum of extensions of DDFT, which covers methods with additional order parameters (like extended DDFT), exact approaches (like power functional theory), and systems with more complex dynamics (like active matter). Finally, the large variety of applications, ranging from fluid mechanics and polymer physics to solidification, pattern formation, biophysics, and electrochemistry, is presented.

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Equilibrium theory of molecular fluids: Structure and freezing transitions

Cited by 14 publications

References 264 publications

Advances in the Treatment of Explicit Water Molecules in Docking and Binding Free Energy Calculations

Advances in the Treatment of Explicit Water Molecules in Docking and Binding Free Energy Calculations

Nonergodicity parameters of confined hard-sphere glasses

Classical dynamical density functional theory: from fundamentals to applications

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