All Outputs (3)

Reverse energy partitioning - An efficient algorithm for computing the density of states, partition functions, and free energy of solids (2016)
Journal Article
Wheatley, R. J., & Do, H. (2016). Reverse energy partitioning - An efficient algorithm for computing the density of states, partition functions, and free energy of solids. Journal of Chemical Physics, 145(8), 084116. https://doi.org/10.1063/1.4961386

© 2016 Author(s). A robust and model free Monte Carlo simulation method is proposed to address the challenge in computing the classical density of states and partition function of solids. Starting from the minimum configurational energy, the algorith... Read More about Reverse energy partitioning - An efficient algorithm for computing the density of states, partition functions, and free energy of solids.

Calculation of high-order virial coefficients for the square-well potential (2016)
Journal Article
Do, H., Feng, C., Schultz, A. J., Kofke, D. A., & Wheatley, R. J. (2016). Calculation of high-order virial coefficients for the square-well potential. Physical Review E, 94(1), Article 013301. https://doi.org/10.1103/PhysRevE.94.013301

Accurate virial coefficients BN(λ,ε) (where ε is the well depth) for the three-dimensional square-well and square-step potentials are calculated for orders N = 5–9 and well widths λ = 1.1−2.0 using a very fast recursive method. The efficiency of the... Read More about Calculation of high-order virial coefficients for the square-well potential.

An Atomistic-Scale Study for Thermal Conductivity and Thermochemical Compatibility in (DyY)Zr2O7 Combining an Experimental Approach with Theoretical Calculation (2016)
Journal Article
Qu, L., Choy, K., & Wheatley, R. (2016). An Atomistic-Scale Study for Thermal Conductivity and Thermochemical Compatibility in (DyY)Zr2O7 Combining an Experimental Approach with Theoretical Calculation. Scientific Reports, 6, https://doi.org/10.1038/srep21232

Ceramic oxides that have high-temperature capabilities can be deposited on the superalloy components in aero engines and diesel engines to advance engine efficiency and reduce fuel consumption. This paper aims to study doping effects of Dy3+ and Y3+o... Read More about An Atomistic-Scale Study for Thermal Conductivity and Thermochemical Compatibility in (DyY)Zr2O7 Combining an Experimental Approach with Theoretical Calculation.