CRONO is a new code for simulating chemical weathering. This program allows for the simulation of complex scenarios of interaction in water-rock-gas systems while accounting for mineral dissolution kinetics and solution transport. The thermodynamic calculations are realized using the GEOCHEQ program. CRONO was developed for simulations of regolith formation on the surfaces of early Earth and Ma...

Using a perturbation theory with a hard-sphere reference system we have directly calculated free energies of fluid and solid phases of aluminum with an embedded atom model potential. Unlike other approaches such as thermodynamic integration, we do not require any simulations. Moreover, the free energies of the two different phases are calculated in a single approach, unlike approximations like ...

An alternative phase-field model is presented for the simulation of microstructure evolution in polycrystalline materials existing of multiple phases and components. The model is able to treat concurrently phase transformations, diffusion controlled coarsening (Ostwald ripening) and grain growth. The equilibrium phase fractions and compositions are introduced using appropriate thermodynamic Gib...

In this work we present an efficient procedure to evaluate effective pair potentials compatible with "experimental" distribution functions using a Monte Carlo simulation scheme. Using computer simulation results for the pair distribution functions, we have applied the method to a Lennard-Jones fluid and to a model of liquid aluminum. In both cases the procedure was able to recover with high acc...

The properties of hot dense helium at megabar pressures are studied with two first principles computer simulation techniques: path integral Monte Carlo simulation and density functional molecular dynamics. The simulations predict that the compressibility of helium is substantially increased by electronic excitations that are present in the hot fluid at thermodynamic equilibrium. A maximum compr...

We have recently proposed a thermodynamic model that predicts the tolerance of proteins to random amino acid substitutions. Here we test this model against extensive simulations with compact lattice proteins, and find that the overall performance of the model is very good. We also derive an approximate analytic expression for the fraction of mutant proteins that fold stably to the native struct...

nanostructures have considerably higher surface areas than their bulk counterparts; thereforesurfaces often play important, sometimes even dominant, roles in the nanostructure properties. thenanocrystalline and nanotubes have low band gaps and high carrier mobility, thus offeringappealing potential as absorption gas. interaction between methanol molecules and carbonnanotube is investigated usin...