Related papers: Solvation Entropy Made Simple
We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computer simulation . The main idea is to construct a reference system by freezing one representative configuration, and then carry out a…
Recent work of Acharya et al. (NeurIPS 2019) showed how to estimate the entropy of a distribution $\mathcal D$ over an alphabet of size $k$ up to $\pm\epsilon$ additive error by streaming over $(k/\epsilon^3) \cdot…
A numerical model is built, simulating the principles of kinetic gas theory, to predict pressures of molecules in a spherical pressure vessel; the model tracks a single particle and multiplies the force on the spherical walls by a mole of…
Entropy stabilization of the compressible Euler system is achieved by adapting the averages that are applied to the density and internal energy variables. The approach achieves non-linear robustness despite the use of simplified symmetric…
Here we deconstruct, and then in a reasoned way reconstruct, the concept of "entropy of a system," paying particular attention to where the randomness may be coming from. We start with the core concept of entropy as a COUNT associated with…
We prove a proposition that the entropy of the system composed of finite $N$ molecules of ideal gas is the $q$-entropy or Havrda-Charv\'at-Tsallis entropy, which is also known as Tsallis entropy, with the entropic index…
We give a prescription for calculating the entanglement entropy in holographic probe brane systems by systematically taking the leading order backreaction of the probe brane into account. We find a simple compact double integral formula,…
The stochastic entropy generated during the evolution of a system interacting with an environment may be separated into three components, but only two of these have a non-negative mean. The third component of entropy production is…
Efficient, accurate, and adaptable implicit solvent models remain a significant challenge in the field of molecular simulation. A recent implicit solvent model, IS-SPA, based on approximating the mean solvent force using the superposition…
The shear shallow water model is an extension of the classical shallow water model to include the effects of vertical shear. It is a system of six non-linear hyperbolic PDE with non-conservative products. We develop a high-order entropy…
A definition of entropy via the Kolmogorov algorithmic complexity is discussed. As examples, we show how the meanfield theory for the Ising model, and the entropy of a perfect gas can be recovered. The connection with computations are…
We present and test a general-purpose code, called PPASPH, for evolving self-gravitating fluids in astrophysics, both with and without a collisionless component. In PPASPH, hydrodynamical properties are computed by using the SPH (Smoothed…
We present several equilibrium methods that allow to compute isentropic processes, either during the compression or the release of the material. These methods are applied to compute the isentropic release of a shocked monoatomic liquid at…
To calculate the entropy of a subalgebra or of a channel with respect to a state, one has to solve an intriguing optimalization problem. The latter is also the key part in the entanglement of formation concept, in which case the subalgebra…
This paper presents a command-line tool, called Entropia, that implements a family of conformance checking measures for process mining founded on the notion of entropy from information theory. The measures allow quantifying classical…
Controversy exists regarding the possible existence of a transition between the liquid and glassy states of water. Here we use experimental measurements of the entropy, specific heat, and enthalpy of both liquid and glassy water to…
We report a development of a new fast surface-based method for numerical calculations of solvation energy of biomolecules with a large number of charged groups. The procedure scales linearly with the system size both in time and memory…
Implicit electron-density solvation models based on joint density-functional theory offer a computationally efficient solution to the problem of calculating thermodynamic quantities of solvated systems from firstprinciples quantum…
The test particle method has been used in conjunction with molecular dynamics simulations to evaluate the solubility of noble gases in silicate melts of various compositions. At low pressure the calculated solubility constants (the inverse…
In this review we focus on the determination of phase diagrams by computer simulation with particular attention to the fluid-solid and solid-solid equilibria. The calculation of the free energy of solid phases using the Einstein crystal and…