Outputs (15)

Interpolation of intermolecular potentials using Gaussian processes (2017)
Journal Article
Uteva, E., Graham, R. S., Wilkinson, R. D., & Wheatley, R. J. (2017). Interpolation of intermolecular potentials using Gaussian processes. Journal of Chemical Physics, 147(16), Article 161706. https://doi.org/10.1063/1.4986489

A procedure is proposed to produce intermolecular potential energy surfaces from limited data. The procedure involves generation of geometrical configurations using a Latin hypercube design, with a maximin criterion, based on inverse internuclear dis... Read More about Interpolation of intermolecular potentials using Gaussian processes.

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.

Investigation of La3+ Doped Yb2Sn2O7 as new thermal barrier materials (2015)
Journal Article
Wang, J., Xu, F., Wheatley, R. J., Choy, K.-L., Neate, N. C., & Hou, X. (2015). Investigation of La3+ Doped Yb2Sn2O7 as new thermal barrier materials. Materials and Design, 85, https://doi.org/10.1016/j.matdes.2015.07.022

Low thermal conductivity is one of the key requirements for thermal barrier coating materials. From the consideration of crystal structure and ion radius, La3+ Doped Yb2Sn2O7 ceramics with pyrochlore crystal structures were synthesised by sol-gel met... Read More about Investigation of La3+ Doped Yb2Sn2O7 as new thermal barrier materials.

First principles predictions of thermophysical properties of refrigerant mixtures (2011)
Journal Article
Oakley, M. T., Hainam, D., Hirst, J., & Wheatley, R. J. (2011). First principles predictions of thermophysical properties of refrigerant mixtures. Journal of Chemical Physics, 134, https://doi.org/10.1063/1.3567308

We present pair potentials for fluorinated methanes and their dimers with CO2 based on ab initio potential energy surfaces. These potentials reproduce the experimental second virial coefficients of the pure fluorinated methanes and their mixtures wit... Read More about First principles predictions of thermophysical properties of refrigerant mixtures.