scholarly journals Ceramic Membranes Photocatalytically Functionalized on the Permeate Side and Their Application to Water Treatment

Membranes ◽  
2019 ◽  
Vol 9 (5) ◽  
pp. 64 ◽  
Author(s):  
André Ayral
Keyword(s):  
Organic Molecules ◽  
Membrane Separation ◽  
Functional Performance ◽  
Membrane Surface ◽  
Scale Up ◽  
Ceramic Membranes ◽  
Membrane Surface Area ◽  
Small Organic Molecules ◽  
Different Types ◽  
Specific Degradation

This work deals with direct coupling of membrane separation and photocatalytic degradation by using photocatalytic ceramic membranes. An unusual configuration is considered here, with the irradiation applied on the permeate side of the membrane in order to mineralize small organic molecules not retained by the membrane. Different types of such membranes are presented. Their functional performance is quantified thanks to a simple experimental method enabling the estimation of the specific degradation rate δ, i.e., the quantity of destroyed organic molecules per unit of time and of membrane surface area. The relevance of δ for the design and scale-up of purification units is then illustrated. Finally, current technological challenges and potential solutions concerning the industrial implementation of such photocatalytic membranes are discussed.

scholarly journals Organocatalysis: A Brief Overview on Its Evolution and Applications

Catalysts ◽  
2018 ◽  
Vol 8 (12) ◽  
pp. 605 ◽  
Author(s):  
Vanessa Oliveira ◽  
Mariana Cardoso ◽  
Luana Forezi
Keyword(s):  
Asymmetric Synthesis ◽  
Organic Molecules ◽  
Small Organic Molecules ◽  
Organometallic Catalysts ◽  
Course Of Action ◽  
Different Types

The use of small organic molecules as catalysts has gained increasing importance recently. These substances, the so-called organocatalysts, present a lot of advantages, like being less toxic, less polluting, and more economically viable than the organometallic catalysts that dominate asymmetric synthesis. This work intends to briefly show some classic works and recent publications, explaining the advantages of organocatalysis and the different types of compounds used in this field, as well as their course of action.

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

2019 ◽  
Author(s):  
Joshua Horton ◽  
Alice Allen ◽  
Leela Dodda ◽  
Daniel Cole
Keyword(s):  
Quantum Mechanics ◽  
Force Field ◽  
Organic Molecules ◽  
Force Fields ◽  
Liquid Density ◽  
Small Organic Molecules ◽  
Automated Generation ◽  
Energy Of Hydration ◽  
Novel Method ◽  
Force Field Parameters

<div><div><div><p>Modern molecular mechanics force fields are widely used for modelling the dynamics and interactions of small organic molecules using libraries of transferable force field parameters. For molecules outside the training set, parameters may be missing or inaccurate, and in these cases, it may be preferable to derive molecule-specific parameters. Here we present an intuitive parameter derivation toolkit, QUBEKit (QUantum mechanical BEspoke Kit), which enables the automated generation of system-specific small molecule force field parameters directly from quantum mechanics. QUBEKit is written in python and combines the latest QM parameter derivation methodologies with a novel method for deriving the positions and charges of off-center virtual sites. As a proof of concept, we have re-derived a complete set of parameters for 109 small organic molecules, and assessed the accuracy by comparing computed liquid properties with experiment. QUBEKit gives highly competitive results when compared to standard transferable force fields, with mean unsigned errors of 0.024 g/cm3, 0.79 kcal/mol and 1.17 kcal/mol for the liquid density, heat of vaporization and free energy of hydration respectively. This indicates that the derived parameters are suitable for molecular modelling applications, including computer-aided drug design.</p></div></div></div>

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

2019 ◽  
Author(s):  
Joshua Horton ◽  
Alice Allen ◽  
Leela Dodda ◽  
Daniel Cole
Keyword(s):  
Quantum Mechanics ◽  
Force Field ◽  
Organic Molecules ◽  
Force Fields ◽  
Liquid Density ◽  
Small Organic Molecules ◽  
Automated Generation ◽  
Energy Of Hydration ◽  
Novel Method ◽  
Force Field Parameters

<div><div><div><p>Modern molecular mechanics force fields are widely used for modelling the dynamics and interactions of small organic molecules using libraries of transferable force field parameters. For molecules outside the training set, parameters may be missing or inaccurate, and in these cases, it may be preferable to derive molecule-specific parameters. Here we present an intuitive parameter derivation toolkit, QUBEKit (QUantum mechanical BEspoke Kit), which enables the automated generation of system-specific small molecule force field parameters directly from quantum mechanics. QUBEKit is written in python and combines the latest QM parameter derivation methodologies with a novel method for deriving the positions and charges of off-center virtual sites. As a proof of concept, we have re-derived a complete set of parameters for 109 small organic molecules, and assessed the accuracy by comparing computed liquid properties with experiment. QUBEKit gives highly competitive results when compared to standard transferable force fields, with mean unsigned errors of 0.024 g/cm3, 0.79 kcal/mol and 1.17 kcal/mol for the liquid density, heat of vaporization and free energy of hydration respectively. This indicates that the derived parameters are suitable for molecular modelling applications, including computer-aided drug design.</p></div></div></div>

scholarly journals Interaction Mechanisms between Lithium Polysulfides/Sulfide and Small Organic Molecules

ACS Omega ◽  
2021 ◽  
Vol 6 (7) ◽  
pp. 4995-5000 ◽  
Author(s):  
Jiaxiang Zhang ◽  
Junwen Yang ◽  
Ziyue Liu ◽  
Bin Zheng
Keyword(s):  
Organic Molecules ◽  
Small Organic Molecules ◽  
Interaction Mechanisms

Dual functioning porous catalysts: Robust electro-oxidation of small organic molecules and water electrolysis at bimetallic Ni/Cu foam

2021 ◽  
Author(s):  
Mohamed R. Rizk ◽  
Muhammad G. Gamal ◽  
Amina Mazhar ◽  
Mohamed El-Deab ◽  
Bahgat El-Anadouli
Keyword(s):  
Thin Layer ◽  
Organic Molecules ◽  
Water Electrolysis ◽  
Single Step ◽  
Hydrogen Bubble ◽  
Small Organic Molecules ◽  
Porous Catalysts ◽  
Electro Oxidation ◽  
Bubble Template ◽  
Cu Foam

In this work, we report a single-step preparation of porous Ni-based foams thin layer atop Cu substrate via a facile dynamic hydrogen bubble template technique (DHBT). The prepared porous Ni-based...

scholarly journals Nanometals-Containing Polymeric Membranes for Purification Processes

Materials ◽  
2021 ◽  
Vol 14 (3) ◽  
pp. 513
Author(s):  
Anna Rabajczyk ◽  
Maria Zielecka ◽  
Krzysztof Cygańczuk ◽  
Łukasz Pastuszka ◽  
Leszek Jurecki
Keyword(s):  
Synergistic Effects ◽  
Membrane Surface ◽  
Antibacterial Properties ◽  
Polymeric Membranes ◽  
Treatment Processes ◽  
Wide Range ◽  
Different Types ◽  
Type Size ◽  
Titanium Zinc ◽  
Membrane Surface Charge

A recent trend in the field of membrane research is the incorporation of nanoparticles into polymeric membranes, which could produce synergistic effects when using different types of materials. This paper discusses the effect of the introduction of different nanometals such as silver, iron, silica, aluminum, titanium, zinc, and copper and their oxides on the permeability, selectivity, hydrophilicity, conductivity, mechanical strength, thermal stability, and antiviral and antibacterial properties of polymeric membranes. The effects of nanoparticle physicochemical properties, type, size, and concentration on a membrane’s intrinsic properties such as pore morphology, porosity, pore size, hydrophilicity/hydrophobicity, membrane surface charge, and roughness are discussed, and the performance of nanocomposite membranes in terms of flux permeation, contaminant rejection, and antifouling capability are reviewed. The wide range of nanocomposite membrane applications including desalination and removal of various contaminants in water-treatment processes are discussed.

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