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Anaerobic processes (e.g., methanogenesis and fermentation) largely contribute to element cycling and natural contaminant attenuation/mobilization, even in well-oxygenated porous environments, such as shallow aquifers. This paradox is…
Understanding processes in porous media is fundamental to a broad spectrum of environmental, energy, and geoscience applications. These processes include multiphase fluid transport, interfacial dynamics, reactive transformations, and…
Bioconvection, a phenomenon arising from the collective motion of motile microorganisms, plays a crucial role in shaping microbial distributions, fluid dynamics, and bloom formation in aquatic environments. While extensive research has…
This article deals with the prediction of thermomechanical properties of fiber reinforced composites using several micromechanics models. These include strength of material approach, Halpin-Tsai equations, multi-phase mechanics of materials…
The permeability of a pore structure is typically described by stochastic representations of its geometrical attributes. Database-driven numerical solvers for large model domains can only accurately predict large-scale flow behaviour when…
One of the most promising applications in nanoscience is the design of new materials to improve water permeability and selectivity of nanoporous membranes. Understanding the molecular architecture behind these fascinating structures and how…
Recent advances in Foundation Models for Materials Science are poised to revolutionize the discovery, manufacture, and design of novel materials with tailored properties and responses. Although great strides have been made, successes have…
Electroporation is a complex, iterative, and nonlinear phenomenon that is often studied by numerical simulations. In recent years, tissue electroporation simulations have been performed using static models. However, the results of a static…
We study the structural and mechanical properties of nanoporous (NP) carbon materials by extensive atomistic machine-learning (ML) driven molecular dynamics (MD) simulations. To this end, we retrain a ML Gaussian approximation potential…
The control of manufacturing processes must satisfy high quality and efficiency requirements while meeting safety requirements. A broad spectrum of monitoring and control strategies, such as model- and optimization-based controllers, are…
We present the advantages of a multiscale modelling strategy for the understanding of systems with charged interfaces. On the one hand, one can simulate a complex system at different levels, depending on the relevant length and time scales…
We discuss models that astrochemists have developed to study the chemical composition of the interstellar medium. These models aim at computing the evolution of the chemical composition of a mixture of gas and dust under as- trophysical…
Interfaces between aqueous electrolytes and nanoporous carbons are involved in a number of technological applications such as energy storage and capacitive deionization. The disordered nature of the carbon materials makes it challenging to…
Metabolism displays striking and robust regularities in the forms of modularity and hierarchy, whose composition may be compactly described. This renders metabolic architecture comprehensible as a system, and suggests the order in which…
Optimizing molecular properties while preserving biological activity is a central challenge in drug design. Bioisosteric replacement, which substitutes a molecular fragment with a chemically or biologically analogous moiety, offers a…
This chapter summarizes several approaches combining theory, simulation and experiment that aim for a better understanding of phenomena in lipid bilayers and membrane protein systems, covering topics such as lipid rafts, membrane mediated…
Gas-phase processes were long thought to be the key formation mechanisms for complex organic molecules in star-forming regions. However, recent experimental and theoretical evidence has cast doubt on the efficiency of such processes.…
We review a few representative examples of granular experiments or models where phase separation, accompanied by domain coarsening, is a relevant phenomenon. We first elucidate the intrinsic non-equilibrium, or athermal, nature of granular…
Micro/nanoporous membranes have been used extensively in biological and medical applications associated with filtration, particle sorting, cell separation, and real-time sensing. Expanding its applications to microfluidics offers several…
The global Biochar Industry has witnessed a surge in biochar production, with a total of 350k mt/year production in 2023. With the pressing climate goals set and the potential of Biochar Carbon Removal (BCR) as a climate-relevant…