Related papers: Solvation Entropy Made Simple
The effect of solvent on the free energy of reaction intermediates adsorbed on electrocatalyst surfaces can significantly change the thermochemical overpotential, but accurate calculations of this are challenging. Here, we present…
Correlations reduce the configurational entropies of liquids below their ideal gas limits. By means of first principles molecular dynamics simulations, we obtain accurate pair correlation functions of liquid metals, then subtract the mutual…
Many entropy-conservative and entropy-stable (summarized as entropy-preserving) methods for hyperbolic conservation laws rely on Tadmor's theory for two-point entropy-preserving numerical fluxes and its higher-order extension via flux…
A typical strategy of realizing an adiabatic change of a many-particle system is to vary parameters very slowly on a time scale $t_\text{r}$ much larger than intrinsic equilibration time scales. In the ideal case of adiabatic state…
Using the entropy $S$ as a reaction coordinate, we determine the free energy barrier associated with the formation of a liquid droplet from a supersaturated vapor for atomic and molecular fluids. For this purpose, we develop the $\mu VT-S$…
We report applications of analytical formalisms and Molecular Dynamics (MD) simulations to the calculation of redox entropy of plastocyanin metalloprotein in aqueous solution. The goal of our analysis is to establish critical components of…
We use a simple hard-core gas model to study the dynamics of small exploding systems. The system is initially prepared in a thermalized state in a spherical container and then allowed to expand freely into the vacuum. We follow the…
In this work we analyze the entropic properties of the Euler equations when the system is closed with the assumption of a polytropic gas. In this case, the pressure solely depends upon the density of the fluid and the energy equation is not…
Most methods for estimating configurational entropy from molecular simulation data yield upper limits except for harmonic systems where they are exact. Problems arise at diffusive systems and the presence of conformational transitions.…
Solvent can occupy up to ~70% of macromolecular crystals and hence having models that predict solvent distributions in periodic systems could improve in the interpretation of crystallographic data. Yet there are few implicit solvent models…
Computing the solubility of crystals in a solvent using atomistic simulations is notoriously challenging due to the complexities and convergence issues associated with free-energy methods, as well as the slow equilibration in…
Entropy of the cell fluid model with Curie-Weiss interaction is obtained in analytical form as a function of temperature and chemical potential. A parametric equation is derived representing the entropy as a function of density. Features of…
The self- and mutual-avoiding walk used in conventional lattice models for polymeric systems requires that all lattice sites, polymer segments, and solvent molecules (unoccupied lattice sites) have the same volume. This incorrectly accounts…
Traditional random-walk particle-tracking (PT) models of advection and dispersion do not track entropy, because particle masses remain constant. Newer mass-transfer particle tracking (MTPT) models have the ability to do so because masses of…
We consider critical models in one dimension. We study the ground state in thermodynamic limit [infinite lattice]. Following Bennett, Bernstein, Popescu, and Schumacher, we use the entropy of a sub-system as a measure of entanglement. We…
We compute the low-temperature configurational entropy of a two-dimensional supercooled liquid. Our method, based on a higher-dimensional version of the Grassberger--Procaccia algorithm, can be implemented in a manner that is entirely…
The equilibria formed by the self-gravitating, collisionless collapse of simple initial conditions have been investigated for decades. We present the results of our attempts to describe the equilibria formed in $N$-body simulations using…
We propose an entropy function for simplicial complices. Its value gives the expected cost of the optimal encoding of sequences of vertices of the complex, when any two vertices belonging to the same simplex are indistinguishable. We show…
In this paper, we first investigate quasi-entropy solutions to scalar conservation laws in several space dimensions. In this setting, we introduce a suitable Lagrangian representation for such solutions. Next, we prove that, in one space…
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…