Themed collection MSDE Recent HOT Articles

Advances in morphology control of organic semiconductor enabled organic transistor-based chemical sensors
This review summarized the fundamentals and recent developments of organic semiconductor morphology dependent organic-transistor-based chemical sensors, which also gives corresponding strategies toward high-performance device construction.
Mol. Syst. Des. Eng., 2022,7, 553-568
https://doi.org/10.1039/D2ME00020B
Organic molecular and polymeric electrets toward soft electronics
Flexible/stretchable electrets based on organic molecules and polymers, in particular, highly deformable liquid electrets are a promising candidate for future implantable/wearable soft electronics.
Mol. Syst. Des. Eng., 2022,7, 537-552
https://doi.org/10.1039/D1ME00180A
Ion beam nanoengineering of surfaces for molecular detection using surface enhanced Raman scattering
Ion beam engineering of surfaces is a promising way to tailor the surface properties. It provides control over depth and concentration of nanoparticles for SERS applications.
Mol. Syst. Des. Eng., 2022,7, 411-421
https://doi.org/10.1039/D2ME00006G
Molecular packing and film morphology control in organic electrochemical transistors
Ion/charge transport in OECTs is sensitive to molecular packing and film morphology. This review summarizes recent progress on controlling and understanding the molecular packing and film morphology in OECTs.
Mol. Syst. Des. Eng., 2022,7, 6-20
https://doi.org/10.1039/D1ME00134E
Design and engineering of graphene nanostructures as independent solar-driven photocatalysts for emerging applications in the field of energy and environment
Graphene and its derivatives are used as metal-free photocatalysts because of their fascinating optoelectronic properties which can further be improved by chemical doping for advanced functional applications in the field of energy and environment.
Mol. Syst. Des. Eng., 2022,7, 213-238
https://doi.org/10.1039/D1ME00179E
Click-functionalized hydrogel design for mechanobiology investigations
This review article covers the use of click chemistries toward the design of dynamic and instructive hydrogels for understanding cell mechanobiology.
Mol. Syst. Des. Eng., 2021,6, 670-707
https://doi.org/10.1039/D1ME00049G
Towards a machine learned thermodynamics: exploration of free energy landscapes in molecular fluids, biological systems and for gas storage and separation in metal–organic frameworks
Combined machine learning-molecular simulations protocols for the prediction and exploration of free energy surfaces.
Mol. Syst. Des. Eng., 2021,6, 52-65
https://doi.org/10.1039/D0ME00134A
Controlling the optical properties of boron subphthalocyanines and their analogues
This review summarizes how optical properties of cone-shaped subphthalocyanine chromophores can be tuned by substituents at axial and peripheral positions.
Mol. Syst. Des. Eng., 2021,6, 6-24
https://doi.org/10.1039/D0ME00150C
Visual self-assembly and stimuli-responsive materials based on recent phosphorescent platinum(II) complexes
Organoplatinum(II) complexes with various π-conjugated ligands exhibit intriguing luminescent properties and they are a promising candidate to construct smart luminescent materials in optical devices, chemical sensors, and bio-imaging.
Mol. Syst. Des. Eng., 2020,5, 1578-1605
https://doi.org/10.1039/D0ME00113A
Design of carbon–ceramic composite membranes with tunable molecular cut-offs from a carboxylic benzoxazine ligand chelated to silica–zirconia
This study presents a concept that focuses on the structure design of preceramic resin precursors by the sol–gel method for fabricating carbon–ceramic molecular sieving membranes.
Mol. Syst. Des. Eng., 2022,7, 1030-1038
https://doi.org/10.1039/D2ME00078D
Shape factors in the binding of soft fluorescent nanoshuttles with target receptors
We predicted the binding of fluorescent nanoparticles with a target receptor through free-energy and ECD spectra simulations. In a stable binding complex, the ECD spectra of the binding monomer and the receptor binding pocket turn out to be superimposable.
Mol. Syst. Des. Eng., 2021,6, 281-285
https://doi.org/10.1039/D0ME00164C
Synthesis, self-assembly, and air-stable radical anions of unconventional 6,7-bis-nitrated N-annulated perylene diimides
Unusual 6,7-bis-nitrated N-annulated perylene diimides are reported which have stabilized frontier molecular orbitals. The highly stabilized LUMO enables the generation of air-stable radical anions.
Mol. Syst. Des. Eng., 2020,5, 1181-1185
https://doi.org/10.1039/D0ME00081G
Application of transfer learning to predict diffusion properties in metal–organic frameworks
The knowledge leveraged from adsorption property can be used to induce enhancements in the prediction of diffusion property within metal–organic frameworks.
Mol. Syst. Des. Eng., 2022,7, 1056-1064
https://doi.org/10.1039/D2ME00082B

Substituent effects on the mechanochemical response of zinc dialkyldithiophosphate
We show how the tribofilm growth rate of zinc dialkyldithiophosphate (ZDDP) changes for different alkyl substitutents under carefully controlled temperature and stress conditions.
Mol. Syst. Des. Eng., 2022,7, 1045-1055
https://doi.org/10.1039/D2ME00049K
Surface segregation in the AgAuCuPdPt high entropy alloy: insights from molecular simulations
Segregation reduces the chemical diversity but increases the number of catalytically active sites of the dominant element at the surface.
Mol. Syst. Des. Eng., 2022,7, 878-888
https://doi.org/10.1039/D2ME00045H

Fabrication and mechanical properties of knitted dissimilar polymeric materials with movable cross-links
Movable cross-network elastomer with knitting polymers (KP elastomer) were obtained by bulk polymerization of main chain monomers in presence of host polymer. The two design strategies successfully improve the toughness and stiffness of the KP elastomers.
Mol. Syst. Des. Eng., 2022,7, 733-745
https://doi.org/10.1039/D2ME00016D
Twisted tetrathiafulvalene crystals
Crystal twisting introduces optical activity to organic semiconducting films of centrosymmetric tetrathiafulvalene.
Mol. Syst. Des. Eng., 2022,7, 569-576
https://doi.org/10.1039/D2ME00010E
Computational discovery of high charge mobility self-assembling π-conjugated peptides
Molecular dynamics simulation, electronic structure calculations, and charge mobility theory identify high charge mobility self-assembling π-conjugated peptides.
Mol. Syst. Des. Eng., 2022,7, 447-459
https://doi.org/10.1039/D2ME00017B
Identification of novel candidates for inhibition of LasR, a quorum-sensing receptor of multidrug resistant Pseudomonas aeruginosa, through a specialized multi-level in silico approach
The emergence of multi-drug resistant bacteria in the past decades has become one of the major public health issues of our time.
Mol. Syst. Des. Eng., 2022,7, 434-446
https://doi.org/10.1039/D2ME00009A

Microtubule-inspired functionalization of carbon nanotubes: a biomimetic carrier design
A strategy is proposed for the non-covalent functionalization of carbon nanotubes based on biomimicry of the cytoskeletal protein, microtubule.
Mol. Syst. Des. Eng., 2022,7, 330-349
https://doi.org/10.1039/D1ME00190F
Active learning of polarizable nanoparticle phase diagrams for the guided design of triggerable self-assembling superlattices
Coarse-grained molecular modeling and active learning enable the design of polarizable nanoparticles capable of triggered assembly and disassembly.
Mol. Syst. Des. Eng., 2022,7, 350-363
https://doi.org/10.1039/D1ME00187F

Rationally designed foldameric adjuvants enhance antibiotic efficacy via promoting membrane hyperpolarization
Antimicrobial foldamers reduce the antibiotic resistance in multi-drug resistant Gram-negative bacteria. They hyperpolarize the membrane at low concentrations by acting as selective ionophores, enhancing the GHK-potential across the membrane.
Mol. Syst. Des. Eng., 2022,7, 21-33
https://doi.org/10.1039/D1ME00118C
Competitive adsorption of phenol and toluene onto silica-supported transition metal clusters for biofuel purification
Biomass-based renewable hydrocarbon fuel is a complex mix that contains many oxygenating substances, in particular phenolics, which leads to adverse consequences such as reduced engine energy performance and increased toxic gas emissions.
Mol. Syst. Des. Eng., 2021,6, 817-824
https://doi.org/10.1039/D1ME00046B
Complex coacervation of statistical polyelectrolytes: role of monomer sequences and formation of inhomogeneous coacervates
Monomer sequences in statistical (co)polyelectrolytes can be used to tune complex coacervation, including density and structure of the polymer-rich phase.
Mol. Syst. Des. Eng., 2021,6, 790-804
https://doi.org/10.1039/D1ME00076D
Formic acid dehydrogenation over single atom Pd-deposited carbon nanocones for hydrogen production: a mechanistic DFT study
The proposed catalysts (Pd/dCNC) effectively provide excellent activity and selectivity for FA dehydrogenation into H2.
Mol. Syst. Des. Eng., 2021,6, 609-626
https://doi.org/10.1039/D1ME00051A
Surface forces and stratification in foam films formed with bile salts
We report the discovery and characterization of stratification in freely draining ultrathin, micellar foam films formed with bile salt solutions.
Mol. Syst. Des. Eng., 2021,6, 520-533
https://doi.org/10.1039/D0ME00024H
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.
Mol. Syst. Des. Eng., 2021,6, 445-460
https://doi.org/10.1039/D1ME00013F

Naturally occurring polyphenols as building blocks for supramolecular liquid crystals – substitution pattern dominates mesomorphism
The use of naturally occuring polyphenols as hydrogen bond donors in supramolecular liquid crystals was investigated using alkylated azopyridines or stilbazoles as hydrogen bond acceptors.
Mol. Syst. Des. Eng., 2021,6, 390-397
https://doi.org/10.1039/D0ME00171F

Donor-free oligothiophene based dyes with di-anchor architecture for dye-sensitized solar cells
We report the synthesis and DSSCs of oligothiophenes with two anchoring groups that can adopt V- and U-shape conformations.
Mol. Syst. Des. Eng., 2021,6, 381-389
https://doi.org/10.1039/D1ME00009H

Designing bioinspired green nanosilicas using statistical and machine learning approaches
This is a first comparison of the sequential design of experiments strategy and global sensitivity analysis for nanomaterials, thus enabling sustainable product and process design in future.
Mol. Syst. Des. Eng., 2021,6, 293-307
https://doi.org/10.1039/D0ME00167H
Manipulating the interactions between the lipid bilayer and triblock Janus nanoparticles: insight from dissipative particle dynamics
The interplay between triblock Janus nanoparticles and the lipid bilayer can be controlled by regulating the arrangement of hydrophobic–hydrophilic patches in triblock Janus nanoparticles.
Mol. Syst. Des. Eng., 2021,6, 156-162
https://doi.org/10.1039/D0ME00146E
Quantitative prediction of charge regulation in oligopeptides
Charge regulation in the peptide Glu5–His5 as a model weak ampholyte: simulations predict deviations from the ideal ionization of free aminoacids, in quantitative agreement with experiments.
Mol. Syst. Des. Eng., 2021,6, 122-131
https://doi.org/10.1039/D0ME00147C
Design principles for the ultimate gas deliverable capacity material: nonporous to porous deformations without volume change
A rotating slit pore motif yields a non-porous to porous structural transition without a change in unit cell volume.
Mol. Syst. Des. Eng., 2020,5, 1491-1503
https://doi.org/10.1039/D0ME00122H
Recrystallization upon solvent vapor annealing and impact of polymer crystallinity on hole transport in poly(3-hexylthiophene):small molecule blends
This work demonstrates an impact of molecular architecture of aromatic diimides on crystal morphology and hole mobility in their blends with P3HT. The effect of solvent-vapor annealing on recrystallization of the blends is discussed in detail.
Mol. Syst. Des. Eng., 2020,5, 1417-1427
https://doi.org/10.1039/D0ME00092B
Data centric nanocomposites design via mixed-variable Bayesian optimization
Integrating experimental data with computational methods enables multicriteria design of nanocomposites using quantitative and qualitative design variables.
Mol. Syst. Des. Eng., 2020,5, 1376-1390
https://doi.org/10.1039/D0ME00079E
A multi-scale modeling and simulation study to investigate the effect of roughness of a surface on its self-cleaning performance
The importance of surface roughness on wettability is vital in developing novel techniques and materials for fabrication of self-cleaning coatings.
Mol. Syst. Des. Eng., 2020,5, 1277-1289
https://doi.org/10.1039/D0ME00068J
Mining structure–property relationships in polymer nanocomposites using data driven finite element analysis and multi-task convolutional neural networks
In this paper, a data driven and deep learning approach for modeling structure–property relationship of polymer nanocomposites is demonstrated. This method is applicable to understand other material mechanisms and guide the design of material with targeted performance.
Mol. Syst. Des. Eng., 2020,5, 962-975
https://doi.org/10.1039/D0ME00020E
Competitive hydrogen bonding in supramolecular polymerizations of tribenzylbenzene-1,3,5-tricarboxamides
By combining experiments and molecular modelling we elucidate the role of competitive hydrogen bonding on the supramolecular behavior of tris(alkoxybenzyl)benzene-1,3,5-tricarboxamides.
Mol. Syst. Des. Eng., 2020,5, 820-828
https://doi.org/10.1039/D0ME00030B
Dendritic growth in a two-dimensional smectic E freely suspended film
The dendritic growth is observed in a freely suspended film of the SmE LC phase, following universal growth law of the L(t) ∼ tn, here n is ∼0.66.
Mol. Syst. Des. Eng., 2020,5, 815-819
https://doi.org/10.1039/D0ME00006J
About this collection
Welcome to our online rolling collection of the hottest work published in MSDE. Here we feature recent MSDE articles highlighted as HOT by the handling editor or our referees.
Congratulations to all the authors whose articles are featured.