All Outputs (17)

Four-Body Nonadditive Potential Energy Surface and the Fourth Virial Coefficient of Helium (2023)
Journal Article

The four-body nonadditive contribution to the energy of four helium atoms is calculated and fitted for all geometries for which the internuclear distances exceed a small minimum value. The interpolation uses an active learning approach based on Gauss... Read More about Four-Body Nonadditive Potential Energy Surface and the Fourth Virial Coefficient of Helium.

Parallel Implementation of Nonadditive Gaussian Process Potentials for Monte Carlo Simulations (2023)
Journal Article

A strategy is presented to implement Gaussian process potentials in molecular simulations through parallel programming. Attention is focused on the three-body nonadditive energy, though all algorithms extend straightforwardly to the additive energy.... Read More about Parallel Implementation of Nonadditive Gaussian Process Potentials for Monte Carlo Simulations.

Microporous metallic scaffolds supported liquid infused icephobic construction (2022)
Journal Article

Hypothesis: Ice accretion on component surfaces often causes severe impacts or accidents. Liquid-infused surfaces (LIS) have drawn much attention as icephobic materials for ice mitigation in recent years due to their outstanding icephobicity. However... Read More about Microporous metallic scaffolds supported liquid infused icephobic construction.

Polarisabilities of iterated stockholder atoms (2022)
Journal Article

Polarisabilities of atoms within molecules can be calculated from molecular electron densities using the density partitioning method known as Iterated Stockholder Atoms (ISA). Non-local polarisation effects are removed by optimising the ISA functiona... Read More about Polarisabilities of iterated stockholder atoms.

Machine learning for non-additive intermolecular potentials: quantum chemistry to first-principles predictions (2022)
Journal Article

Prediction of thermophysical properties from molecular principles requires accurate potential energy surfaces (PES). We present a widely-applicable method to produce first-principles PES from quantum chemistry calculations. Our approach accurately in... Read More about Machine learning for non-additive intermolecular potentials: quantum chemistry to first-principles predictions.

Gaussian process models of potential energy surfaces with boundary optimization (2021)
Journal Article

A strategy is outlined to reduce the number of training points required to model intermolecular potentials using Gaussian processes, without reducing accuracy. An asymptotic function is used at a long range, and the crossover distance between this mo... Read More about Gaussian process models of potential energy surfaces with boundary optimization.

Gaussian Process Models of Potential Energy Surfaces with Boundary Optimisation (2021)
Journal Article

A strategy is outlined to reduce the number of training points required to model intermolecular potentials using Gaussian processes, without reducing accuracy. An asymptotic function is used at long range and the cross-over distance between this mode... Read More about Gaussian Process Models of Potential Energy Surfaces with Boundary Optimisation.

Cluster integrals and virial coefficients for realistic molecular models (2020)
Journal Article

We present a concise, general, and efficient procedure for calculating the cluster integrals that relate thermodynamic virial coefficients to molecular interactions. The approach encompasses nonpairwise intermolecular potentials generated from quantu... Read More about Cluster integrals and virial coefficients for realistic molecular models.

Enhanced doping effects of multi?element on anisotropic thermal expansion in ZrO2 with new compositions (2020)
Journal Article

Coefficient of thermal expansion (CTE) of a solid material plays a critical role for a variety of high temperature applications such as thermal barrier coating (TBC) systems during the thermal cycling process. Ceramics contain ionic bonds; hence they... Read More about Enhanced doping effects of multi?element on anisotropic thermal expansion in ZrO2 with new compositions.

Active learning in Gaussian process interpolation of potential energy surfaces (2018)
Journal Article

© 2018 Author(s). Three active learning schemes are used to generate training data for Gaussian process interpolation of intermolecular potential energy surfaces. These schemes aim to achieve the lowest predictive error using the fewest points and th... Read More about Active learning in Gaussian process interpolation of potential energy surfaces.

Simulation of the Raman spectroscopy of multi-layered carbon nanomaterials (2018)
Journal Article

Multi-layered carbon nanomaterials can have an important role in modern nanotechnology. Raman spectroscopy is a widely used analytical technique that is used to characterise the structure of these materials. In this work, an approach based upon an em... Read More about Simulation of the Raman spectroscopy of multi-layered carbon nanomaterials.

Interpolation of intermolecular potentials using Gaussian processes (2017)
Journal Article

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

© 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

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

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.

Investigation of La3+ Doped Yb2Sn2O7 as new thermal barrier materials (2015)
Journal Article

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

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.