12 papers · ranked by Valyu relevance
Jixin Chen
Predicting the reaction kinetics, that is, how fast a reaction can happen in a solution, is essential information for many processes, such as industrial chemical manufacturing, refining, synthesis and separation of petroleum products, environmental processes in air and water, biological reactions in cells, biosensing…
Jixin Chen
Predicting the reaction kinetics, that is, how fast a reaction can happen in a solution, is essential information for many processes, such as industrial chemical manufacturing, refining, synthesis and separation of petroleum products, environmental processes in air and water, biological reactions in cells, biosensing…
Florian Fiesinger, Daniel Gaissmaier, Matthias van den Borg, Timo Jacob
Rechargeable magnesium-ion batteries (MIBs) are a promising alternative to commercial lithium-ion batteries (LIBs). They are safer to handle, environmentally more friendly, and provide a five-time higher volumetric capacity (3832 mAh·cm-3) than commercialized LIBs. However, the formation of a passivation layer on…
Jixin Chen
Predicting the reaction kinetics, that is, how fast a reaction can happen in a solution, is essential information for many processes, such as industrial chemical manufacturing, refining, synthesis and separation of petroleum products, environmental processes in air and water, biological reactions in cells, biosensing…
Authors not listed
Direct air capture (DAC) using amine-functionalised adsorbents is a promising route to negative emissions. Here, we investigate how humidity influences the swelling, CO2 uptake, and mass transfer of two amine-functionalised polymeric resins, Lewatit VP OC 1065 and Purolite A110, using a combined experimental and…
Authors not listed
We present an efficient automatic process explorer (APE) framework to overcome the reliance on human intuition to empirically establish relevant elementary processes of a given system, e.g. in prevalent kinetic Monte Carlo (kMC) simulations based on fixed process lists. Use of a fuzzy machine-learning classification…
Sarthak Patnaik
We know that the diffusion is defined as the movement of molecules under a potential gradient. It is characterized by the diffusion coefficient. Diffusion coefficient determination can be done via various techniques, but in this paper, we have had a broad look at interferometry based optical methods for diffusion…
Johanna Busch, Dietmar Paschek
In a recent paper [J. Phys. Chem.B 127, 7983-7987 (2023)] , we have shown that for molecular dynamics (MD) simulations using orthorhombic periodic boundary conditions with "magic" box length ratios of $L_z/L_x=L_z/L_y=2.7933596497$, the self-diffusion coefficients $D_x$ and $D_y$ in $x$- and $y$-direction are…
Jixin Chen
Predicting the reaction kinetics, that is, how fast a reaction can happen in a solution, is essential information for many processes, such as industrial chemical manufacturing, refining, synthesis and separation of petroleum products, environmental processes in air and water, biological reactions in cells, biosensing…
Authors not listed
Classical molecular dynamics (MD) simulation is the most computationally efficient way to model large molecular systems atomistically for extended periods; however, due to fixed forcefield parameters, incorporating on-the-fly quantum reactions is not straightforward. Reactive Step-Based Molecular Dynamics (RSMD) is a…
Authors not listed
Mixing is fundamental to chemical processes, ensuring the proximity and interaction of different reactants necessary for a reaction to proceed. A recent report has suggested that stirring may have little impact on reaction outcomes for some solution-phase organic reactions. While such findings may hold under specific…
Authors not listed
Improving the kinetics of electrochemical ion intercalation processes is of interest for realizing high-power electrochemical energy storage. This includes classical battery-like intercalation and pseudocapacitive intercalation processes with a capacitor-like electrochemical signature. Electrochemical methods are…