AIMC Topic: Adsorption

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High-Throughput Analysis of Protein Adsorption to a Large Library of Polymers Using Liquid Extraction Surface Analysis-Tandem Mass Spectrometry (LESA-MS/MS).

Analytical chemistry
Biomaterials play an important role in medicine from contact lenses to joint replacements. High-throughput screening coupled with machine learning has identified synthetic polymers that prevent bacterial biofilm formation, prevent fungal cell attachm...

Predicting biomolecule adsorption on nanomaterials: a hybrid framework of molecular simulations and machine learning.

Nanoscale
The adsorption of biomolecules on the surface of nanomaterials (NMs) is a critical determinant of their behavior, toxicity, and efficacy in biological systems. Experimental testing of these phenomena is often costly or complicated. Computational appr...

Electrochemical activation of alum sludge for the adsorption of lead (Pb(II)) and arsenic (As): Mechanistic insights and machine learning (ML) analysis.

Bioresource technology
Alum sludge (AlS) has emerged as an effective adsorbent for anionic contaminants, with traditional activation methods like acid/base treatments and calcination employed to enhance its adsorption capacity. However, these approaches encounter significa...

Modeling PFAS Sorption in Soils Using Machine Learning.

Environmental science & technology
In this study, we introduce PFASorptionML, a novel machine learning (ML) tool developed to predict solid-liquid distribution coefficients () for per- and polyfluoroalkyl substances (PFAS) in soils. Leveraging a data set of 1,274 entries for PFAS in ...

Biohybrid microrobots with a Spirulina skeleton and MOF skin for efficient organic pollutant adsorption.

Nanoscale
Wastewater treatment is a key component in maintaining environmental health and sustainable urban life, and the rapid development of micro/nanotechnology has opened up new avenues for more efficient treatment processes. This work developed a novel bi...

Machine Learning for Quantitative Prediction of Protein Adsorption on Well-Defined Polymer Brush Surfaces with Diverse Chemical Properties.

Langmuir : the ACS journal of surfaces and colloids
Polymer informatics has attracted increasing attention because machine learning can establish quantitative structure-property relationships in polymer materials. Understanding and controlling protein adsorption on polymer surfaces are crucial for var...

Development of hybrid robust model based on computational modeling and machine learning for analysis of drug sorption onto porous adsorbents.

Scientific reports
This study investigates the utilization of three regression models, i.e., Kernel Ridge Regression (KRR), nu-Support Vector Regression ([Formula: see text]-SVR), and Polynomial Regression (PR) for the purpose of forecasting the concentration (C) of a ...

Comparative immobilization of 30 PFAS mixtures onto biochar, clay, nanoparticle, and polymer derived engineered adsorbents: Machine learning insights into carbon chain length and removal mechanism.

Journal of hazardous materials
Per- and polyfluoroalkyl substances (PFAS) are a group of fluorinated chemicals that cause potential risk in PFAS-impacted soil and water. The adsorption efficiency of 30 PFAS mixtures using different adsorbents in environmentally relevant concentrat...

Integrated learning framework for enhanced specific surface area, pore size, and pore volume prediction of biochar.

Bioresource technology
Specific surface area, pore size, and pore volume are essential biochar properties. Optimization typically reduces yield by focusing on per gram of biochar. This work introduces new indicators and an integrated model to balance quality and quantity, ...

Selective gas adsorption using graphitic carbon nitride: Exploring the role of molecular descriptors by artificial intelligence frameworks.

Journal of environmental management
Artificial Intelligence (AI) frameworks estimate the adsorption energies of crucial pollutants like CO, O, NO, NO, SOF, HCHO, and CO on Graphitic Carbon Nitride (g-CN) surfaces. The predictive capabilities of two AI-based models, namely, Artificial N...