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Themed collection 2021 MSDE Symposium Collection

29 items
Editorial

Introduction to molecular engineering for water technologies

Guest Editors Seth Darling and Hao-Cheng Yang introduce the Molecular Systems Design & Engineering themed collection on molecular engineering for water technologies.

Graphical abstract: Introduction to molecular engineering for water technologies
From the themed collection: 2021 MSDE Symposium Collection
Editorial

MSDE emerging investigators 2020

Juan de Pablo, Editorial Board Chair, and Neil Hammond, Executive Editor, introduce the MSDE Emerging Investigators 2020 issue.

Graphical abstract: MSDE emerging investigators 2020
From the themed collection: 2021 MSDE Symposium Collection
Open Access Perspective

Developmental bioengineering: recapitulating development for repair

A systematic, nature-inspired solution framework for bioengineering is presented. It applies universal concepts in natural development to inform designs for organ repair. The methodology is illustrated by considering retina and spinal cord repair.

Graphical abstract: Developmental bioengineering: recapitulating development for repair
From the themed collection: 2021 MSDE Symposium Collection
Minireview

Recent progress in molecular engineering to tailor organic–inorganic interfaces in composite membranes

Recent advances in molecular engineering of organic–inorganic composite membranes are presented.

Graphical abstract: Recent progress in molecular engineering to tailor organic–inorganic interfaces in composite membranes
From the themed collection: 2021 MSDE Symposium Collection
Open Access Review Article

Unified mechanistic interpretation of amine-assisted silica synthesis methods to enable design of more complex materials

We present ‘joined-up’ thinking for several families of porous silicas; the mechanistic insights gained can help design structurally complex materials.

Graphical abstract: Unified mechanistic interpretation of amine-assisted silica synthesis methods to enable design of more complex materials
From the themed collection: 2021 MSDE Symposium Collection
Review Article

Electrochemically mediated deionization: a review

A review detailing existing electrode materials, cell architectures, and charge transfer mechanisms related to electrochemically driven desalination and selective element extraction in aqueous environments.

Graphical abstract: Electrochemically mediated deionization: a review
From the themed collection: 2021 MSDE Symposium Collection
Review Article

Bioinspired movement of gas bubbles: composition, applications, generation, contact angle, and movement – an overview

Bioinspired conical surfaces/triangular surfaces can be used to move gas bubbles, which can even defy gravity.

Graphical abstract: Bioinspired movement of gas bubbles: composition, applications, generation, contact angle, and movement – an overview
From the themed collection: 2021 MSDE Symposium Collection
Review Article

Interfacial solar evaporation for water production: from structure design to reliable performance

Interfacial solar evaporation has emerged as a convenient and efficient strategy for harvesting solar energy, and shows promising application in the fields of water purification, desalination, and atmospheric water harvesting.

Graphical abstract: Interfacial solar evaporation for water production: from structure design to reliable performance
From the themed collection: 2021 MSDE Symposium Collection
Communication

Active learning a coarse-grained neural network model for bulk water from sparse training data

Active learning scheme to train neural network potentials for molecular simulations.

Graphical abstract: Active learning a coarse-grained neural network model for bulk water from sparse training data
From the themed collection: 2021 MSDE Symposium Collection
Communication

Visible-to-UV photon upconversion in air-saturated water by multicomponent co-assembly

Visible-to-UV TTA-based photon upconversion in aerated water is achieved for the first time by utilizing oxygen blocking ability of dense multicomponent supramolecular co-assemblies.

Graphical abstract: Visible-to-UV photon upconversion in air-saturated water by multicomponent co-assembly
From the themed collection: 2021 MSDE Symposium Collection
Paper

Identification of bioprivileged molecules: expansion of a computational approach to broader molecular space

As interest in biobased chemicals grows, and their application space expands, computational tools to navigate molecule space as a complement to experimental approaches are imperative.

Graphical abstract: Identification of bioprivileged molecules: expansion of a computational approach to broader molecular space
From the themed collection: MSDE Recent HOT Articles
Paper

Biomimetic liquid lenses actuated by a laser beam: effects of evaporation and orientation to gravity

Liquid lenses actuated by thermocapillary and solutocapillary forces via heating with a laser beam demonstrate a high level of adaptability.

Graphical abstract: Biomimetic liquid lenses actuated by a laser beam: effects of evaporation and orientation to gravity
From the themed collection: 2021 MSDE Symposium Collection
Open Access Paper

Effects of charge and hydrophilicity on the anti-fouling properties of kidney-inspired, polyester membranes

Reducing membrane fouling using a nature-inspired approach: investigation of the effects of hydrophilicity and charge, separately and combined.

Graphical abstract: Effects of charge and hydrophilicity on the anti-fouling properties of kidney-inspired, polyester membranes
From the themed collection: 2021 MSDE Symposium Collection
Open Access Paper

Tailoring morphology of hierarchical catalysts for tuning pore diffusion behaviour: a rational guideline exploiting bench-top pulsed-field gradient (PFG) nuclear magnetic resonance (NMR)

The aim of this work is to develop and quantify the tuning of transport properties in porous catalytic materials by tailoring their textural properties.

Graphical abstract: Tailoring morphology of hierarchical catalysts for tuning pore diffusion behaviour: a rational guideline exploiting bench-top pulsed-field gradient (PFG) nuclear magnetic resonance (NMR)
From the themed collection: 2021 MSDE Symposium Collection
Paper

Modeling diffusion of nanocars on a Cu (110) surface

The diffusion of nine “nanocars” is studied on a Cu (110) surface using molecular simulations.

Graphical abstract: Modeling diffusion of nanocars on a Cu (110) surface
From the themed collection: 2021 MSDE Symposium Collection
Paper

Automated determination of n-cyanobiphenyl and n-cyanobiphenyl binary mixtures elastic constants in the nematic phase from molecular simulation

This work explores new techniques in molecular simulation which can be used to precisely determine and engineer elastic properties of liquid crystals for new applications.

Graphical abstract: Automated determination of n-cyanobiphenyl and n-cyanobiphenyl binary mixtures elastic constants in the nematic phase from molecular simulation
From the themed collection: 2021 MSDE Symposium Collection
Open Access Paper

Automated microfluidic screening of ligand interactions during the synthesis of cesium lead bromide nanocrystals

Automated microfluidic reaction parameter scanning reveals optimal conditions for bright and narrow emission from cesium lead bromide nanocrystals.

Graphical abstract: Automated microfluidic screening of ligand interactions during the synthesis of cesium lead bromide nanocrystals
From the themed collection: 2021 MSDE Symposium Collection
Paper

Resilient hollow fiber nanofiltration membranes fabricated from crosslinkable phase-separated copolymers

Hollow fiber nanofiltration membranes are fabricated from a copolymer designed to withstand exposure to solvents and chlorine.

Graphical abstract: Resilient hollow fiber nanofiltration membranes fabricated from crosslinkable phase-separated copolymers
From the themed collection: 2021 MSDE Symposium Collection
Open Access Paper

A multi-scale perspective of gas transport through soap-film membranes

A continuum–atomistic coupled model for gas permeation through soap-film membranes.

Graphical abstract: A multi-scale perspective of gas transport through soap-film membranes
From the themed collection: 2021 MSDE Symposium Collection
Paper

Ultrasensitive sensors based on aluminum oxide-protected reduced graphene oxide for phosphate ion detection in real water

A real-time FET sensor was demonstrated for detecting aqueous phosphate ions through molecular engineering of surface passivation and selective probes.

Graphical abstract: Ultrasensitive sensors based on aluminum oxide-protected reduced graphene oxide for phosphate ion detection in real water
From the themed collection: 2021 MSDE Symposium Collection
Paper

Promoting water-splitting in Janus bipolar ion-exchange resin wafers for electrodeionization

Electrochemical separation processes are undergoing a renaissance as the range of applications continue to expand because they offer opportunities for increased energy efficiency and sustainability in comparison to conventional separation technology.

Graphical abstract: Promoting water-splitting in Janus bipolar ion-exchange resin wafers for electrodeionization
From the themed collection: 2021 MSDE Symposium Collection
Paper

Reporter system architecture affects measurements of noncanonical amino acid incorporation efficiency and fidelity

Quantitative reporter systems are critical tools for engineering cells to synthesize proteins containing diverse chemical functionality.

Graphical abstract: Reporter system architecture affects measurements of noncanonical amino acid incorporation efficiency and fidelity
From the themed collection: 2021 MSDE Symposium Collection
Open Access Paper

Structural considerations for physical hydrogels based on polymer–nanoparticle interactions

Designing supramolecular hydrogels for complex translational applications requires the ability to engineer viscoelasticity and flow behaviour at the bulk scale as well as the network structure at the nano and micro scales.

Graphical abstract: Structural considerations for physical hydrogels based on polymer–nanoparticle interactions
From the themed collection: 2021 MSDE Symposium Collection
Paper

How does evolution design functional free energy landscapes of proteins? A case study on the emergence of regulation in the Cyclin Dependent Kinase family

Evolution has altered the free energy landscapes of protein kinases to introduce different regulatory switches and regulate their catalytic activity.

Graphical abstract: How does evolution design functional free energy landscapes of proteins? A case study on the emergence of regulation in the Cyclin Dependent Kinase family
From the themed collection: 2021 MSDE Symposium Collection
Paper

Engineering porous two-dimensional lattices via self-assembly of non-convex hexagonal platelets

In this work, a molecular-dynamics simulation study of the formation of ordered two-dimensional porous structures is presented.

Graphical abstract: Engineering porous two-dimensional lattices via self-assembly of non-convex hexagonal platelets
From the themed collection: 2021 MSDE Symposium Collection
Paper

Exploring the limits of adsorption-based CO2 capture using MOFs with PVSA – from molecular design to process economics

We have developed a simple adsorbent screening tool including process economics to evaluate adsorbents for post-combustion capture. 22 MOFs were evaluated for four difference scenarios, UTSA-16 performs inline with the benchmark zeolite 13X.

Graphical abstract: Exploring the limits of adsorption-based CO2 capture using MOFs with PVSA – from molecular design to process economics
From the themed collection: MSDE Recent HOT Articles
Open Access Paper

Enumeration of de novo inorganic complexes for chemical discovery and machine learning

Enumerated, de novo transition metal complexes have unique spin state properties and accelerate machine learning model training.

Graphical abstract: Enumeration of de novo inorganic complexes for chemical discovery and machine learning
From the themed collection: MSDE Recent HOT Articles
Paper

Design of multifunctional supercapacitor electrodes using an informatics approach

Multifunctional energy storage devices can greatly impact public safety and flexible electronics.

Graphical abstract: Design of multifunctional supercapacitor electrodes using an informatics approach
From the themed collection: 2021 MSDE Symposium Collection
Paper

Energy-based descriptors to rapidly predict hydrogen storage in metal–organic frameworks

A new, energy-based descriptor for porous materials is highly predictive for hydrogen adsorption using an interpretable regression model.

Graphical abstract: Energy-based descriptors to rapidly predict hydrogen storage in metal–organic frameworks
From the themed collection: 2021 MSDE Symposium Collection
29 items

About this collection

This online article collection features highlights from MSDE’s recent content in celebration of the 2021 MSDE Symposium: frontiers in molecular engineering. Featuring work from IChemE Moulton Medal winners, Emerging Investigators and some of our recent themed collection authors, many of whom will be presenting at the symposium in June. Find out more about the event here: www.rsc.li/MSDE2021
All articles in this collection are free to read between 15th May – 15 July 2021.

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