Related papers: Pressure Correction for Solvation Theories
We have obtained by Monte Carlo NVT simulations the constant-volume excess heat capacity of square-well fluids for several temperatures, densities and potential widths. Heat capacity is a thermodynamic property much more sensitive to the…
We introduce a new computationally efficient and accurate classical density-functional theory for water and apply it to hydration of hard spheres and inert gas atoms. We find good agreement with molecular dynamics simulations for the…
Typical fully conservative discretizations of the Euler compressible single or multi-component fluid equations governed by a real-fluid equation of state exhibit spurious pressure oscillations due to the nonlinearity of the thermodynamic…
The process of nucleation of vapor bubbles from a superheated liquid and of liquid droplets from a supersaturated vapor is investigated using the Modified-Core van der Waals model Density Functional Theory (Lutsko, JCP 128, 184711 (2008)).…
Despite the modern level of development of computational chemistry methods and techno-logical progress, fast and accurate determination of solvation free energy remains a huge problem for physical chemists. In this paper, we describe two…
We present an analysis and discuss consequences of the strong correlations of the configurational parts of pressure and energy in their equilibrium fluctuations at fixed volume reported for simulations of several liquids in the companion…
When a fluid is constrained to a fixed, finite volume, the conditions for liquid-vapor equilibrium are different from the infinite volume or constant pressure cases. There is even a range of densities for which no bubble can form, and the…
Although density functional theory provides reliable predictions for the static properties of simple fluids under confinement, a theory of comparative accuracy for the transport coefficients has yet to emerge. Nonetheless, there is evidence…
In this third paper of the series, which started with [N. P. Bailey et al., J. Chem. Phys. 129, 184507 and 184508 (2008)], we continue the development of the theoretical understanding of strongly correlating liquids - those whose…
In this note, we show that the Local Molecular Field theory of Weeks et. al. can be re-derived as an extremum problem for an approximate Helmholtz free energy. Using the resulting free energy as a classical, fluid density functional yields…
The interest in the description of the properties of fluids of restricted dimensionality is growing for theoretical and practical reasons. In this work, we have firstly developed an analytical expression for the Helmholtz free energy of the…
We theoretically investigate the nucleation of liquid droplets from vapor in the presence of a charged spherical particle. Due to field gradients, sufficiently close to the critical point of the vapor--gas system, the charge destabilizes…
A density functional theory for a macroion suspension is examined, where the excess free energy corresponds to the macroion self energy arising from the polarisation of the supporting electrolyte solution. This is treated within a…
The entropies of molecules in solution are routinely calculated using gas phase formulae. It is assumed that, because implicit solvation models are fitted to reproduce free energies, this is sufficient for modeling reactions in solution.…
We calculate bubble nucleation rates in a Lennard-Jones fluid through explicit molecular dynamics simulations. Our approach -- based on a recent free energy method (dubbed reweighted Jarzynski sampling), transition state theory, and a…
Three dimensional implementations of liquid state theories offer an efficient alternative to computer simulations for the atomic-level description of aqueous solutions in complex environments. In this context, we present a (classical)…
The calculation of the solvation properties of a single water molecule in liquid water is carried out in two ways. In the first, the water molecule is placed in a cavity and the solvent is treated as a dielectric continuum. This model is…
Drug development is time and cost-consuming: It takes in average 10 years and 1 billion euros to move from a therapeutic target to a new drug. To speedup this process and reduce its cost, numerical simulation are massively used.…
At first, pressure formulas for the electrons under the external potential produced by fixed nuclei are derived both in the surface integral and volume integral forms concerning an arbitrary volume chosen in the system; the surface integral…
Perfectly conducting boundaries, and their Dirichlet counterparts for quantum scalar fields, predict nonintegrable energy densities. A more realistic model with a finite ultraviolet cutoff yields two inconsistent values for the force on a…