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The sorption curve is an essential feature for the modelling of heat and mass transfer in porous building materials. Several models have been proposed in the literature to represent the amount of moisture content in the material according…
Graph convolutional networks learn effective node embeddings that have proven to be useful in achieving high-accuracy prediction results in semi-supervised learning tasks, such as node classification. However, these networks suffer from the…
We describe AthenaK: a new implementation of the Athena++ block-based adaptive mesh refinement (AMR) framework using the Kokkos programming model. Finite volume methods for Newtonian, special relativistic (SR), and general relativistic (GR)…
We present a theoretical and numerical scheme that enables quantifying hydrogen ingress in metals for arbitrary environments and defect geometries. This is achieved by explicitly resolving the electrochemical behaviour of the electrolyte,…
We describe the implementation of a second-order accurate volume-of-fluid interface tracking algorithm in the open source finite element code ASPECT, which is designed to model convection in the Earth's mantle. This involves the solution of…
The laminated structure of graphene oxide (GO) confers unique interactions with water molecules which may be utilised in a range of applications that require materials with tuneable hygroscopic properties. Precise roles of the expandable…
We study the behavior of hydrated graphite oxide (GO) at high temperatures using thermally accelerated molecular dynamics simulations based on ab initio density functional theory. Our results suggest that GO, a viable candidate for water…
We report on an extensive study of the viscosity of liquid water at near-ambient conditions, performed within the Green-Kubo theory of linear response and equilibrium ab initio molecular dynamics (AIMD), based on density-functional theory…
Adsorption energy is a key descriptor of catalytic reactivity. It is fundamentally defined as the difference between the relaxed total energy of the adsorbate-surface system and that of an appropriate reference state; therefore, the…
In Bioinformatics, the applications of flow decomposition in directed acyclic graphs are highlighted in RNA Assembly problem. However, it admits multiple solutions where exactly one solution correctly represents the underlying transcripts.…
This work develops a flexible and mathematically sound framework for the design and analysis of graph scattering networks with variable branching ratios and generic functional calculus filters. Spectrally-agnostic stability guarantees for…
Water adsorption on silicate surfaces is a critical yet poorly understood process relevant to, e.g., mineral weathering and cement hydration. This study investigates the structure of water overlayers on a model calcium silicate, the…
Increasing production and exchange of multimedia content has increased the need for better protection of copyright by means of watermarking. Different methods have been proposed to satisfy the tradeoff between imperceptibility and…
Self-supervised auto-encoders have emerged as a successful framework for representation learning in computer vision and natural language processing in recent years, However, their application to graph data has been met with limited…
Hydration properties of graphene oxide (GO) are essential for most of its potential applications. In this work, we employ atomistic molecular dynamics simulations to investigate seven GO compositions with different levels of oxygenation.…
Because of high surface area and combination of various functional groups, graphene oxide (GO) is currently one of the most actively studying materials for electroanalytical applications. Self-supported GO is not practical enough to be…
By means of the in situ electrokinetic assessment of aqueous particles in conjunction with the addition of anionic adsorbates, we develop and examine a new approach to the scalable characterization of the specific accessible surface area of…
In this work, we develop an Aligned Entropic Reproducing Kernel (AERK) for graph classification. We commence by performing the Continuous-time Quantum Walk (CTQW) on each graph structure, and computing the Averaged Mixing Matrix (AMM) to…
Graphene oxide is a rising star among 2D materials, yet its interaction with liquid water remains a fundamentally open question: experimental characterization at the atomic scale is difficult, and modelling by classical approaches cannot…
We develop a general hydrodynamic framework for computing direct current thermal and electric transport in a strongly interacting finite temperature quantum system near a Lorentz-invariant quantum critical point. Our framework is…