arXiv subjects

W. N. Edeling

Publications and source records attributed to W. N. Edeling.

3 recordsLinked to original sources

arXiv2026

Lattice initialisation and finite-size effects of non-equilibrium molecular dynamics simulations for heat transfer across graphene-copper interfaces

We study thermal transport across copper-graphene-copper interfaces using Non-Equilibrium Molecular Dynamics (NEMD), focusing on the influence of finite domain length and domain configuration, including lattice initialisation and associated graphene wrinkling, on the predicted thermal conductivity and Kapitza resistance. In the literature, NEMD simulations identified trends in the Kapitza resistance of graphene-copper interfaces. However, the simulation outcomes and reliability may depend heavily on configuration choices that are underexplored in the literature. We identify a strong sensitivity of the Kapitza resistance to domain configuration choices that affect the lattice constants and atomic density. We show that two conventional lattice initialisation strategies yield a factor of two difference in the Kapitza resistance, despite differences of only a few per cent in the lattice parameters. This behaviour is accompanied by strain-dependent shifts in the graphene and copper phonon spectra, and by increased phonon overlap at lower strain. Counter to conventional expectations, greater phonon-mode overlap coincides with higher Kapitza resistance, showing that spectral overlap alone cannot capture the interfacial heat-transfer dynamics. We suggest that in lattices initialised with lower residual strain, a damping boundary layer develops near the interface, and increases thermal resistance, as indicated by increased local structural disorder and local spectral broadening over a wider interfacial region. Beyond strain- and density-related effects associated with the lattice constants, Kapitza resistance shows no significant dependence on domain length or boundary temperature enforcement in this study. By contrast, the copper lattice conductivity exhibits clear domain-size and temperature dependence, consistent with phonon mean-free-path limitations and supported by phonon spectral analysis.

cond-mat.mtrl-sci↗

arXiv2020

VECMAtk: A Scalable Verification, Validation and Uncertainty Quantification Toolkit for Scientific Simulations

We present the VECMA toolkit (VECMAtk), a flexible software environment for single and multiscale simulations that introduces directly applicable and reusable procedures for verification, validation (V&V), sensitivity analysis (SA) and uncertainty quantification (UQ). It enables users to verify key aspects of their applications, systematically compare and validate the simulation outputs against observational or benchmark data, and run simulations conveniently on any platform from the desktop to current multi-petascale computers. In this sequel to our paper on VECMAtk which we presented last year, we focus on a range of functional and performance improvements that we have introduced, cover newly introduced components, and applications examples from seven different domains such as conflict modelling and environmental sciences. We also present several implemented patterns for UQ/SA and V&V, and guide the reader through one example concerning COVID-19 modelling in detail.

cs.MS↗

arXiv2017

A return to eddy viscosity model for epistemic UQ in RANS closures

For the purpose of Uncertainty Quantification (UQ) of Reynolds-Averaged Navier-Stokes closures, we introduce a framework in which perturbations in the eigenvalues of the anisotropy tensor are made in order to bound a Quantity-of-Interest based on limiting states of turbulence. To make the perturbations representative of local flow features, we introduce two additional transport equations for linear combinations of these aforementioned eigenvalues. The location, magnitude and direction of the eigenvalue perturbations are now governed by the model transport equations. The general behavior of our discrepancy model is determined by two coefficients, resulting in a low-dimensional UQ problem. We will furthermore show that the behavior of the model is intuitive and rooted in the physical interpretation of misalignment between the mean strain and Reynolds stresses.

physics.flu-dyn↗