Related papers: Surface-access limitation in catalytic porous mono…
Copper is a highly promising catalyst for the electrochemical CO$_2$ reduction reaction (CO2RR) since it is the only pure metal that can form highly added-value products such as ethylene and ethanol. Since the CO2RR takes place in aqueous…
The reconstruction fidelity of computational optical imaging is fundamentally constrained by the model-reality gap, i.e., the inevitable discrepancy between idealized forward models and the physical imaging process. Conventional paradigms…
Confinement can significantly alter fluid properties, offering potential for specific technological applications. However, achieving precise control over the structural complexity of confined fluids and soft matter remains challenging, as…
Surfaces are able to control physical-chemical processes in multi-component solution systems and, as such, find application in a wide range of technological devices. Understanding the structure, dynamics and thermodynamics of non-ideal…
Multiphase flow phenomena have been widely observed in the industrial applications, yet it remains a challenging unsolved problem. Three-dimensional computational fluid dynamics (CFD) approaches resolve of the flow fields on finer spatial…
Rational design of interface passivators for perovskite solar cells is hindered by the entanglement of intrinsic molecular efficacy with extrinsic platform-dependent performance - a confounding factor that obscures true chemical advances.…
The growing interest in the dynamical properties of colloidal suspensions, both in equilibrium and under an external drive such as shear or pressure flow, requires the development of accurate methods to correctly include hydrodynamic…
Adsorption energy distributions (AEDs) have emerged as a powerful and increasingly adopted descriptor for catalytic performance in high-entropy alloys and, more recently, in conventional metallic alloy nanocrystal catalysts. By accounting…
Pore-network modeling is a widely used predictive tool for pore-scale studies in various applications that deal with multiphase flow in porous media. Despite recent improvements to enable pore-network modeling on simplified pore geometry…
The rational design of hydrogen evolution reaction (HER) electrocatalysts which are competitive with platinum is an outstanding challenge to make power-to-gas technologies economically viable. Here, we introduce the delafossites PdCrO$_2$,…
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…
Holistic understanding of multiphase reactive flow mechanisms such as CO$_2$ dissolution, multiphase displacement, and snap-off events are vital for optimisation of large-scale industrial operations like CO$_2$ sequestration, enhanced oil…
It is possible in principle to probe the many--atom potential surface using density functional theory (DFT). This will allow us to apply DFT to the Hamiltonian formulation of atomic motion in monatomic liquids [\textit{Phys. Rev. E} {\bf…
Real-time fluid and aeroacoustic simulation on complex surfaces can have interactive applications - from globe-based weather visualizations to immersive computer games with physically accurate wind and sound. However, conventional…
Pore network modelling has traditionally been used to study displacement processes in idealized porous media related to geological flows, with applications ranging from groundwater hydrology to enhanced oil recovery. Very recently, pore…
In this paper, two mesh-free CFD solvers for pore-scale fluid flow through porous media are considered, namely the Lattice Boltzmann Method with the two relaxation time collision term and the direct Navier-Stokes solver under the artificial…
Highly accurate potential energy surfaces are of key interest for the detailed understanding and predictive modeling of chemical systems. In recent years, several new types of force fields, which are based on machine learning algorithms and…
The development of high-efficiency porous catalyst membranes critically depends on our understanding of where the majority of the chemical conversions occur within the porous structure. This requires mapping of chemical reactions and mass…
Proton exchange membrane fuel cells hold promise as energy conversion devices for hydrogen-based power generation and storage. However, the slow kinetics of the oxygen reduction at the cathode imposes the need for highly active catalysts,…
Meshless solution to differential equations using radial basis functions (RBF) is an alternative to grid based methods commonly used. Since the meshless method does not need an underlying connectivity in the form of control volumes or…