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The last decade has seen a strong increase of research into flows in fractured porous media, mainly related to subsurface processes, but also in materials science and biological applications. Connected fractures totally dominate…
In fractured natural formations, the equations governing fluid flow and geomechanics are strongly coupled. Hydrodynamical properties depend on the mechanical configuration, and they are therefore difficult to accurately resolve using…
Geological storage of CO$_2$ in deep saline aquifers is a promising measure to mitigate global warming by reducing the concentration of this greenhouse gas in the atmosphere. When CO$_2$ is injected in the geological formation, it dissolves…
Carbon mitigation is one challenging issue that the world is facing. To tackle deleterious impacts of CO2, processes emerged, including chemisorption from amine based solvents, and more recently physisorption in porous solids. While CO2…
A theoretical-computational framework is proposed for predicting the failure behavior of two anisotropic brittle materials, namely, single crystal magnesium and boron carbide. Constitutive equations are derived, in both small and large…
Chemo-mechanical effects are known to be significant in a number of applications in modern geomechanics, ranging from slope stability assessment to soil improvement and CO2 sequestration. This work focuses on coupled chemo-mechanical…
Large-scale or high-resolution geologic models usually comprise a huge number of grid blocks, which can be computationally demanding and time-consuming to solve with numerical simulators. Therefore, it is advantageous to upscale geologic…
Geological carbon and energy storage are pivotal for achieving net-zero carbon emissions and addressing climate change. However, they face uncertainties due to geological factors and operational limitations, resulting in possibilities of…
Prediction of hydrogen embrittlement requires a robust modelling approach and this will foster the safe adoption of hydrogen as a clean energy vector. A generalised computational model for hydrogen embrittlement is here presented, based on…
Activity coefficients, which are a measure of the non-ideality of liquid mixtures, are a key property in chemical engineering with relevance to modeling chemical and phase equilibria as well as transport processes. Although experimental…
Machine learning has demonstrated remarkable promise for solving the trajectory generation problem and in paving the way for online use of trajectory optimization for resource-constrained spacecraft. However, a key shortcoming in current…
Although the tailored metal active sites and porous architectures of MOFs hold great promise for engineering challenges ranging from gas separations to catalysis, a lack of understanding of how to improve their stability limits their use in…
We investigate the graph-based convolutional neural network approach for predicting and ranking gas adsorption properties of crystalline Metal-Organic Framework (MOF) adsorbents for application in post-combustion capture of $\textrm{CO}_2$.…
Understanding the mechanisms responsible for the formation and growth of FtsZ polymers and their subsequent formation of the $Z$-ring is important for gaining insight into the cell division in prokaryotic cells. In this work, we present a…
The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…
Materials with network-like microstructure, including polymers, are the backbone for many natural and human-made materials such as gels, biological tissues, metamaterials, and rubbers. Fracture processes in these networked materials are…
Quantum mechanics/molecular mechanics (QM/MM) is a standard computational tool for describing chemical reactivity in systems with many degrees of freedom, including polymers, enzymes, and reacting molecules in complex solvents. However,…
Recently, metal-organic frameworks (MOFs) have demonstrated their potential as solid-state electrolytes in proton exchange membrane fuel cells. However, the number of MOFs reported to exhibit proton conductivity remains limited, and the…
Extreme mechanical processes such as strong lattice distortion and bond breakage during fracture are ubiquitous in nature and engineering, which often lead to catastrophic failure of structures. However, understanding the nucleation and…
Complex spatial patterns in biological systems often arise through self-organization without a central coordination, guided by local interactions and chemical signaling. In this study, we explore how motility-dependent chemical deposition…