Chemistry – A European Journal, EarlyView.Can hydrophobic, shape‐selective zeolites efficiently remove the persistent pharmaceutical CBZ from water? This work moves beyond the static picture of interaction energies by modeling diffusion with umbrella sampling and machine‐learned potentials. Even high intrinsic diffusion barriers can be overcome through exergonic adsorption from water, yielding
Jakob Brauer +4 more
wiley +1 more source
Heteroatom‐Doped Graphdiynes and Their Applications in Photo‐/Electro‐Catalytic CO2 Conversion
Carbon Innovation, EarlyView.This review highlights the versatile role of doped graphdiyne (GDY) in boosting CO2 conversion, where metal and non‐metal doping simultaneously tune the electronic structure, create abundant active sites, and improve charge separation, light harvesting, and CO2 adsorption.
Fangzhou Yang +3 more
wiley +1 more source
QLSA-MOEAD integration for precision task scheduling in heterogeneous computing environments. [PDF]
Sci RepSaad A +3 more
europepmc +1 more source
Optimal model‐based design of experiments for parameter precision: Supercritical extraction case
The Canadian Journal of Chemical Engineering, EarlyView.Abstract This study investigates the process of chamomile oil extraction from flowers. A parameter‐distributed model consisting of a set of partial differential equations is used to describe the governing mass transfer phenomena in a cylindrical packed bed with solid chamomile particles under supercritical conditions using carbon dioxide as a solvent ...
Oliwer Sliczniuk, Pekka Oinas
wiley +1 more source
Multi-parameter and multi-objective collaborative optimization of a suspended monorail vehicle addressing its strongly coupled nonlinear characteristics. [PDF]
Sci RepJiang Y, Zhang S, Liu W, Chen R, Wang Q.
europepmc +1 more source
The Canadian Journal of Chemical Engineering, EarlyView.Integrated Aspen HYSYS–machine learning framework for predicting product yields and quality variables. Abstract Crude oil refining is a complex process requiring precise modelling to optimize yield, quality, and efficiency. This study integrates Aspen HYSYS® simulations with machine learning techniques to develop predictive models for key refinery ...
Aldimiro Paixão Domingos +3 more
wiley +1 more source
Simulation-guided chemical direct reprogramming informed by temporal cellular conversion processes at the single-cell level. [PDF]
Commun ChemIto R +5 more
europepmc +1 more source
Comparative Analysis of Metal Preloading Technologies in Batteries and Capacitors
EcoEnergy, EarlyView.Metal preloading strategies play an important role in efficient batteries and hybrid capacitors to compensate for the consumed metals at the first discharge. This article reviews recent progress in preloading technologies in lithium‐ion and other metal‐ion systems.
Xuexue Pan +3 more
wiley +1 more source
Alzheimer's disease detection using a quantum deep neural network with Haralick feature extraction and simulated annealing optimization. [PDF]
PeerJ Comput SciS SV, P J.
europepmc +1 more source
EcoEnergy, EarlyView.An overview of grain boundary engineering in the field of electrocatalysis. ABSTRACT Key electrocatalytic reactions such as HER, OER, ORR, CO2RR, and NRR offer promising routes for storing renewable energy as chemical fuels. However, their widespread application is constrained due to the lack of highly active and stable catalysts. Grain boundaries (GBs)
Jingyu Gao +8 more
wiley +1 more source