Related papers: Computing spatially resolved rotational hydration …
Using both computational and experimental methods, the capacity of four different surfactant molecules to inhibit the agglomeration of sII hydrate particles was assessed. The computational simulations were carried out using both steered and…
A challenging requirement posed by next-generation observations is a firm theoretical grasp of the impact of baryons on structure formation. Cosmological hydrodynamic simulations modeling gas physics are vital in this regard. A high degree…
We study entropy-bounded computational geometry, that is, geometric algorithms whose running times depend on a given measure of the input entropy. Specifically, we introduce a measure that we call range-partition entropy, which unifies and…
We describe a new algorithm for including the dynamical effects of ionizing radiation in SPH simulations, and we present several examples of how the algorithm can be applied to problems in star formation. We use the HEALPix software to…
The entropy of a spherically symmetric distribution of matter in self-equilibrium is calculated. When gravitational effects are neglected, the entropy of the system is proportional to its volume. As effects due to gravitational…
Stokesian Dynamics (SD) is a numerical framework used for simulating hydrodynamic interactions in particle suspensions at low Reynolds number. It combines far-field approximations with near-field lubrication corrections, offering a balance…
The rotating shallow water model is a simplification of oceanic and atmospheric general circulation models that are used in many applications such as surge prediction, tsunami tracking and ocean modelling. In this paper we introduce a class…
The immersed boundary method is a mathematical formulation and numerical method for solving fluid-structure interaction problems. For many biological problems, such as models that include the cell membrane, the immersed structure is a…
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 $\mu VT-S$…
The characterisation of the atomic and molecular hydrogen content of high-redshift galaxies is a major observational challenge that will be addressed over the coming years with a new generation of radio telescopes. We investigate this…
We present an extension of our recently introduced molecular density functional theory of water [G. Jeanmairet et al., J. Phys. Chem. Lett. 4, 619, 2013] to the solvation of hydrophobic solutes of various sizes, going from angstroms to…
We study the entropy solution for a class of systems of nonlocal conservation laws in which the convective flux is convoluted with a kernel in both spatial and temporal variables. This formulation models the flux dependence on the solution…
The hydration free energy of a macromolecule is the central property of interest for understanding its distribution over conformations and its state of aggregation. Calculating the hydration free energy of a macromolecule in all-atom…
The density of a protein molecule is a key property within a variety of experimental techniques. We present a computational method for determining protein mass density that explicitly incorporates hydration effects. Our approach uses…
Motivated by the observed connection between molecular hydrogen (H2) and star formation, we present a method for tracking the non-equilibrium abundance and cooling processes of H2 and H2-based star formation in Smoothed Particle…
We study autocorrelation functions of energy, heat and entropy densities obtained by molecular dynamics simulations of supercritical Ar and compare them with the predictions of the hydrodynamic theory. It is shown that the predicted by the…
We present a numerical method to deal efficiently with large numbers of particles in incompressible fluids. The interactions between particles and fluid are taken into account by a physically motivated ansatz based on locally defined drag…
We interpret the exact solutions previously obtained for spherically symmetric shells of liquid fluid in General Relativity in terms of the energies involved. We show that a certain parameter that was introduced into the solutions by the…
The thermodynamics of hydration changes gradually from entropic for small solutes to enthalpic for large ones. The small-to-large crossover lengthscale of hydrophobic hydration depends on the thermodynamic conditions of the solvent such as…
Carbon dioxide hydrates are ice-like nonstoichiometric inclusion solid compounds with importance to global climate change, and gas transportation and storage. The thermodynamic and kinetic mechanisms that control carbon dioxide nucleation…