Point defects play an important role in determining the structural stability and mechanical behavior of intermetallic compounds. To help quantitatively understand the point defect properties in these compounds, we developed PyDII, a Python program that performs thermodynamic calculations of equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallics...

The equilibrium density distribution and thermodynamic properties of a Lennard-Jones fluid confined to nano-sized spherical cavities at constant chemical potential was determined using Monte Carlo simulations. The results describe both a single cavity with semipermeable walls as well as a collection of closed cavities formed at constant chemical potential. The results are compared to calculatio...

The equilibrium density distribution and thermodynamic properties of a Lennard-Jones fluid confined to nanosized spherical cavities at a constant chemical potential was determined using Monte Carlo simulations. The results describe both a single cavity with semi-permeable walls as well as a collection of closed cavities formed at the constant chemical potential. The results are compared to calc...

Equilibrium formally can be represented as an ensemble of uncoupled systems undergoing unbiased dynamics in which detailed balance is maintained. Many nonequilibrium processes can be described by suitable subsets of the equilibrium ensemble. Here, we employ the "weighted ensemble" (WE) simulation protocol [Huber and Kim, Biophys. J.1996, 70, 97-110] to generate equilibrium trajectory ensembles ...

We present a method to theoretically determine and predict chemical compositions at surfaces and interfaces as they emerge during deposition growth in complex environments. The method is based on ab initio calculations and permits an improved account of as-grown reactive surfaces. It also increases our understanding of binding in as-grown interfaces. The method could guide choices of growth par...

Abstract. The Enskog-Landau kinetic equation is considered to describe non-equilibrium processes of a mixture of charged hard spheres. This equation has been obtained in our previous papers by means of the non-equilibrium statistical operator method. The normal solution of this kinetic equation found in the first approximation using the standard Chapman-Enskog method is given. On the basis of t...

D ensity functional theory calculations on E (SbM e2)2, E = S or Te, Me = C H 3, indicate that the equilibrium structures are syn-syn or near syn-syn conform ers with overall C2w or C2 symmetry. The calculations further indicate the existence o f syn-anti conform ers about 4 kJ m ol-1 (E = S) or 1 kJ m o l '1 (E = Te) above the equilibrium structure. G as electron diffraction data show that bot...

We describe a method for computing transport coefficients from the direct evaluation of large deviation functions. This method is general, relying on only equilibrium fluctuations, and is statistically efficient, employing trajectory based importance sampling. Equilibrium fluctuations of molecular currents are characterized by their large deviation functions, which are scaled cumulant generatin...

The conformational behavior and the structural stability of formyl fluoroketene, formyl chloroketene and formyl methylketene were investigated by utilizing quantum mechanical DFT calculations at B3LYP/6-31I + + G** and ab initio calculations at MP2/6-311 + + G** levels. The three molecules were predicted to have a planar s-cis<-->s-trans conformational equilibrium. From the calculations, the di...