(128g) Gradient Monte Carlo: A High Throughput Method for Computing Thermodynamic Properties

There
are many physical situations involving external fields or a
non-isothermal environment. Monte Carlo (MC) simulations can be
useful to understand such experimental systems at steady state. In
this context, we formulate a general framework to study these systems
via inhomogeneous MC simulations incorporating spatially varying
temperature and gravitational fields. Using this approach, we study
hard spheres in an external field with either uniform or non-uniform
temperature. We present comprehensive results from our MC
simulations, and compare these with theoretical results based on the
Carnahan-Starling equation of state.

We
consider next the case of mixtures of hard spheres and propose a new
method for calculating the chemical potential of each species. The
partial molar volumes are also computed and both chemical potential
and partial molar volumes are compared to the predictions of the
Boublik-Carnahan-Starling-Mansoori-Leland equation of state.

The Gradient
Monte Carlo method proposed enables us to access a wide range of
pressure-density values (states) in a single simulation and is a
useful approach for high throughput computations of thermodynamic
properties.