Theory of Simple Liquids

Hansen, Jean‐Pierre; McDonald, Ian R.; Visscher, P. B.

doi:10.1119/1.11184

Cited by 3,404 publications

(7,741 citation statements)

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“…The hydration free energy (HFE) was calculated using the Morita-Hiroike HNC formula 43, 44 on the 3D grid as, (4) The chemical potential can be decomposed into its partial molar enthalpic, Δε, and entropic, Δs, parts using (5) where the entropic part can be calculated by taking the temperature derivative of the chemical potential (eq 6) 53 . The entropy is calculated using a finite difference method with a temperature step of 5 K. …”

Section: A Equationsmentioning

confidence: 99%

Integral Equation Study of the Hydrophobic Interaction between Graphene Plates

Howard

Perkyns

Choudhury

et al. 2008

J. Chem. Theory Comput.

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The hydrophobic association of two parallel graphene sheets is studied using the 3D-RISM HNC integral equations with several theoretical methods for the solvent distribution functions. The potential of mean force is calculated to study the effects of the aqueous solvent models and methods on the plates as a function of distance. The results of several integral equations (IE) are compared to MD simulations for the same model. The 3D-IEs are able to qualitatively reproduce the nature of the solvent effects on the potential of mean force but not quantitatively. The local minima in the potential of mean force occur at distances allowing well defined layers of solvent between the plates but are not coincident with those found in simulation of the same potential regardless of the theoretical methods tested here. The dewetting or drying transition between the plates is generally incorrectly dependent on steric effects with these methods even for very hydrophobic systems without solutesolvent attractions, in contradiction with simulation.

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Section: A Equationsmentioning

confidence: 99%

Integral Equation Study of the Hydrophobic Interaction between Graphene Plates

Howard

Perkyns

Choudhury

et al. 2008

J. Chem. Theory Comput.

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“…We have investigated the thermodynamics that follows from three different approximations for the compressibility factor of the steric system. These are first, the Carnahan-Starling expression 54 for Z…”

Section: Liquid State Thermodynamics and The Potentialmentioning

confidence: 99%

Intermolecular Forces and the Glass Transition

Hall

Wolynes

2007

J. Phys. Chem. B

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Random first order transition theory is used to determine the role of attractive and repulsive interactions in the dynamics of supercooled liquids. Self-consistent phonon theory, an approximate mean field treatment consistent with random first order transition theory, is used to treat individual glassy configurations, while the liquid phase is treated using common liquid state approximations.Free energies are calculated using liquid state perturbation theory. The transition temperature T * A , the temperature where the onset of activated behavior is predicted by mean field theory, the lower crossover temperature T * c where barrierless motions actually occur through fractal or stringy motions (corresponding to the phenomenological mode coupling transition temperature), and T * K , the Kauzmann temperature (corresponding to an extrapolated entropy crisis), are calculated in addition to T * g , the glass transition temperature that corresponds to laboratory cooling rates. Relationships between these quantities agree well with existing experimental and simulation data on van der Waals liquids. Both the isobaric and isochoric behavior in the supercooled regime are studied, providing results for ∆C V and ∆C p that can be used to calculate the fragility as a function of density and pressure, respectively. The predicted variations in the α-relaxation time with temperature and density conform to the empirical density-temperature scaling relations found by Casalini and Roland. We thereby demonstrate the microscopic origin of their observations. Finally, the relationship first suggested by Sastry between the spinodal temperature and the Kauzmann temperatures, as a function of density, is examined. The present microscopic calculations support the existence of an intersection of these two temperatures at sufficiently low temperatures.2

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“…It is very important for the subsequent analysis that in the long-wavelength limitω xx 4 (k) tends to a non-zero constant, while the other static averages show clearly the k 2 -behaviour in a small k domain. We also note that the functionω tt 4 (k) is often treated [1,2] in connection with the dispersion law for sound excitations in the viscoelastic models. This is because the dynamic variableJ t (k, t) is proportional to the longitudinal component of stress tensor and in the limit k → 0 the relevant static average defines the so-called high-frequency sound velocity c ∞ :…”

Section: Static Propertiesmentioning

confidence: 99%

“…Its complexity is mostly connected with very complicated interplay of various dynamic processes on different spatial and time scales that cannot be reproduced within simplest analytical theories. Only in hydrodynamic limit, when the slowest processes are well separated in time scale from the fast kinetic ones and a liquid could be treated as a continuum without any molecular structure, it is possible to obtain relatively simple and working expressions for the hydrodynamic time correlation functions [1,2].…”

Section: Introductionmentioning

confidence: 99%

Longitudinal Dynamics in a Lennard-Jones Binary Liquid: Crossover From Hydrodynamics to the Molecular Regime

Bryk¹,

Mryglod²

2004

Condens. Matter Phys.

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Longitudinal collective dynamics of an equimolar Lennard-Jones KrAr mixture is studied in detail in a wide range of spatial and time scales. Combining both the molecular dynamics simulations and analytical generalized collective mode approach, we calculated the spectrum of generalized collective excitations and analyzed the dominant dynamic processes that determine the main contributions to time correlation functions in different regions -starting from the hydrodynamic limit and up to the range of the so-called molecular regime. The origin of collective propagating modes as well as the specific features of their dispersion laws within and beyond the hydrodynamic region are established. It is shown that the structural relaxation and processes, connected with mutual diffusion of particles, determine mainly the central peak of total dynamic structure factor beyond the hydrodynamic region. The dispersion laws, obtained for the propagating modes in our analytical approach, are compared with the dispersion curves, estimated from the maxima positions of partial current spectral functions. The difference in these two sets of numerical results is discussed.

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Theory of Simple Liquids

Cited by 3,404 publications

References 0 publications

Integral Equation Study of the Hydrophobic Interaction between Graphene Plates

Integral Equation Study of the Hydrophobic Interaction between Graphene Plates

Intermolecular Forces and the Glass Transition

Longitudinal Dynamics in a Lennard-Jones Binary Liquid: Crossover From Hydrodynamics to the Molecular Regime

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