A review on machine learning algorithms for the ionic liquid chemical space

S Koutsoukos, F Philippi, F Malaret, T Welton - Chemical science, 2021 - pubs.rsc.org
There are thousands of papers published every year investigating the properties and
possible applications of ionic liquids. Industrial use of these exceptional fluids requires …

Ion pairing in ionic liquids

B Kirchner, F Malberg, DS Firaha… - Journal of Physics …, 2015 - iopscience.iop.org
In the present article we briefly review the extensive discussion in literature about the
presence or absence of ion pair-like aggregates in ionic liquids. While some experimental …

[HTML][HTML] TRAVIS—A free analyzer for trajectories from molecular simulation

M Brehm, M Thomas, S Gehrke… - The Journal of chemical …, 2020 - pubs.aip.org
TRAVIS (“Trajectory Analyzer and Visualizer”) is a program package for post-processing and
analyzing trajectories from molecular dynamics and Monte Carlo simulations, mostly …

Targeted modifications in ionic liquids–from understanding to design

F Philippi, T Welton - Physical Chemistry Chemical Physics, 2021 - pubs.rsc.org
Ionic liquids are extremely versatile and continue to find new applications in academia as
well as industry. This versatility is rooted in the manifold of possible ion types, ion …

Tuning water reduction through controlled nanoconfinement within an organic liquid matrix

N Dubouis, A Serva, R Berthin, G Jeanmairet… - Nature Catalysis, 2020 - nature.com
The growing hydrogen economy requires accelerating the hydrogen evolution reaction. The
water dissociation step (Volmer step) has been proposed as a main kinetic limitation, but the …

Are there magic compositions in deep eutectic solvents? Effects of composition and water content in choline chloride/ethylene glycol from ab initio molecular dynamics

V Alizadeh, F Malberg, AAH Pádua… - The Journal of Physical …, 2020 - ACS Publications
Ab initio molecular dynamics simulations at elevated temperature are carried out to
investigate the microscopic structure of liquid mixtures (deep eutectic solvents) composed of …

Can nanoplastics alter cell membranes?

O Hollóczki, S Gehrke - ChemPhysChem, 2020 - Wiley Online Library
Whilst the formation of plastic nanoparticles (nanoplastics) from plastic wastes has been
unequivocally evidenced, little is known about the effects of these materials on living …

Locally concentrated ionic liquid electrolytes enabling low‐temperature lithium metal batteries

X Liu, A Mariani, T Diemant, X Dong, PH Su… - Angewandte …, 2023 - Wiley Online Library
Lithium metal is a promising anode material for next‐generation high‐energy‐density
batteries but suffers from low strip**/plating Coulombic efficiency and dendritic growth …

Controlling the hydrophilicity of the electrochemical interface to modulate the oxygen-atom transfer in electrocatalytic epoxidation reactions

F Dorchies, A Serva, D Crevel… - Journal of the …, 2022 - ACS Publications
The electrocatalytic epoxidation of alkenes at heterogeneous catalysts using water as the
sole oxygen source is a promising safe route toward the sustainable synthesis of epoxides …

[HTML][HTML] Study of subcritical water scale-up from laboratory to pilot system for brewer's spent grain valorization

P Alonso-Riaño, C Ramos, E Trigueros… - Industrial Crops and …, 2023 - Elsevier
The feasibility of an industrial-scale subcritical water (SW) system by scaling up from
laboratory to pilot scale in a discontinuous operation mode has been investigated regarding …