AIMC Topic: Kinetics

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Coupling machine learning and theoretical models to compare key properties of biochar in adsorption kinetics rate and maximum adsorption capacity for emerging contaminants.

Bioresource technology
Insights into key properties of biochar with a fast adsorption rate and high adsorption capacity are urgent to design biochar as an adsorbent in pollution emergency treatment. Machine learning (ML) incorporating classical theoretical adsorption model...

KINNTREX: a neural network to unveil protein mechanisms from time-resolved X-ray crystallography.

IUCrJ
Here, a machine-learning method based on a kinetically informed neural network (NN) is introduced. The proposed method is designed to analyze a time series of difference electron-density maps from a time-resolved X-ray crystallographic experiment. Th...

Sorption Behavior of Azo Dye Congo Red onto Activated Biochar from Waste: Gradient Boosting Machine Learning-Assisted Bayesian Optimization for Improved Adsorption Process.

International journal of molecular sciences
This work aimed to describe the adsorption behavior of Congo red (CR) onto activated biochar material prepared from waste (). The carbon precursor was soaked with phosphoric acid, followed by pyrolysis to convert the precursor into activated biochar...

High-Precision Viral Detection Using Electrochemical Kinetic Profiling of Aptamer-Antigen Recognition in Clinical Samples and Machine Learning.

Angewandte Chemie (International ed. in English)
High-precision viral detection at point of need with clinical samples plays a pivotal role in the diagnosis of infectious diseases and the control of a global pandemic. However, the complexity of clinical samples that often contain very low viral con...

Prediction of Cr(VI) and As(V) adsorption on goethite using hybrid surface complexation-machine learning model.

Water research
This study aimed to develop surface complexation modeling-machine learning (SCM-ML) hybrid model for chromate and arsenate adsorption on goethite. The feasibility of two SCM-ML hybrid modeling approaches was investigated. Firstly, we attempted to uti...

Amino-functionalized novel biosorbent for effective removal of fluoride from water: process optimization using artificial neural network and mechanistic insights.

Environmental science and pollution research international
Aqueous fluoride ( ) pollution is a global threat to potable water security. The present research envisions the development of novel adsorbents from indigenous Limonia acidissima L. (fruit pericarp) for effective aqueous defluoridation. The adsorben...

Biodegradation of ciprofloxacin using machine learning tools: Kinetics and modelling.

Journal of hazardous materials
Recently, the rampant administration of antibiotics and their synthetic organic constitutes have exacerbated adverse effects on ecosystems, affecting the health of animals, plants, and humans by promoting the emergence of extreme multidrug-resistant ...

Statistical versus neural network-embedded swarm intelligence optimization of a metallo-neutral-protease production: activity kinetics and food industry applications.

Preparative biochemistry & biotechnology
An integrated approach involving response surface methodology (RSM) and artificial neural network-ant-colony hybrid optimization (ANN-ACO) was adopted to develop a bioprocess medium to increase the yield of neutral protease under submerged fermentat...

Machine Learning Deciphered Molecular Mechanistics with Accurate Kinetic and Thermodynamic Prediction.

Journal of chemical theory and computation
Time-lagged independent component analysis (tICA) and the Markov state model (MSM) have been extensively employed for extracting conformational dynamics and kinetic community networks from unbiased trajectory ensembles. However, these techniques may ...

Artificial neural network-assisted thermogravimetric analysis of thermal degradation in combustion reactions: A study across diverse organic samples.

Environmental research
During gasification the kinetic and thermodynamic parameter depend on both the feedstock and the process conditions. As a result, one needs to enhance the understanding of how to model numerically these parameters using thermogravimetric analyzer. Co...