Themed collection 2021 MSDE Symposium Collection

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

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

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

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

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

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 scheme to train neural network potentials for molecular simulations.

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.

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.

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

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

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

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

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

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

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

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

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.

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

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.

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

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

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.

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

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

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