Themed collection 2021 MSDE Symposium Collection
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.
MSDE emerging investigators 2020
Juan de Pablo, Editorial Board Chair, and Neil Hammond, Executive Editor, introduce the MSDE Emerging Investigators 2020 issue.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
Modeling diffusion of nanocars on a Cu (110) surface
The diffusion of nine “nanocars” is studied on a Cu (110) surface using molecular simulations.
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.
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.
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.
A multi-scale perspective of gas transport through soap-film membranes
A continuum–atomistic coupled model for gas permeation through soap-film membranes.
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.
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.
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.
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.
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.
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.
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.
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.
Design of multifunctional supercapacitor electrodes using an informatics approach
Multifunctional energy storage devices can greatly impact public safety and flexible electronics.
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.