Anisotropic thermal expansion effects in layered n-Alkyl carboxylic acid – bipyridyl cocrystals (2021)
Journal Article
Hall, A. V., Yufit, D. S., Zhang, Y., Musa, O. M., & Steed, J. W. (2021). Anisotropic thermal expansion effects in layered n-Alkyl carboxylic acid – bipyridyl cocrystals. Supramolecular Chemistry, 33(10), https://doi.org/10.1080/10610278.2022.2117623

Cocrystallisation of butanoic acid (BA), pentanoic acid (PA), and eicosanoic acid (EA) with 4,4’-azopyridine (azp) and trans-1,2-bis(4-pyridyl)ethylene (bpe) results in 2:1 lamellar cocrystals. All cocrystals display the OH···Npyridyl seven-membered... Read More about Anisotropic thermal expansion effects in layered n-Alkyl carboxylic acid – bipyridyl cocrystals.

Structure and hydration of polyvinylpyrrolidone-hydrogen peroxide (2021)
Journal Article
Chambers, L. I., Yufit, D. S., Fox, M. A., Musa, O. M., & Steed, J. W. (2022). Structure and hydration of polyvinylpyrrolidone-hydrogen peroxide. Chemical Communications, 58(1), 80-83. https://doi.org/10.1039/d1cc06047c

The structure of the commercially important polyvinylpyrrolidone-hydrogen peroxide complex can be understood by reference to the co-crystal structure of a hydrogen peroxide complex and its mixed hydrates of a two-monomer unit model compound, bisVP·2H... Read More about Structure and hydration of polyvinylpyrrolidone-hydrogen peroxide.

Biofunctionality with a twist: the importance of molecular organisation, handedness and configuration in synthetic biomaterial design (2021)
Journal Article
Hendrikse, S. I., Contreras-Montoya, R., Ellis, A. V., Thordarson, P., & Steed, J. W. (2022). Biofunctionality with a twist: the importance of molecular organisation, handedness and configuration in synthetic biomaterial design. Chemical Society Reviews, 51(1), 28-42. https://doi.org/10.1039/d1cs00896j

The building blocks of life – nucleotides, amino acids and saccharides – give rise to a large variety of components and make up the hierarchical structures found in Nature. Driven by chirality and non-covalent interactions, helical and highly organis... Read More about Biofunctionality with a twist: the importance of molecular organisation, handedness and configuration in synthetic biomaterial design.

Molecular simulation studies of self-assembly for a chromonic perylene dye: all-atom studies and new approaches to coarse-graining (2021)
Journal Article
Gary, Y., & Wilson, M. R. (2022). Molecular simulation studies of self-assembly for a chromonic perylene dye: all-atom studies and new approaches to coarse-graining. Journal of Molecular Liquids, 345, Article 118210. https://doi.org/10.1016/j.molliq.2021.118210

Perylene tetracarboxylic acid bisimides are compounds that show intense visible light absorption and exhibit excellent chemical, photochemical and thermal stability. As such, they have been widely used as dyes and have a range of industrial applicati... Read More about Molecular simulation studies of self-assembly for a chromonic perylene dye: all-atom studies and new approaches to coarse-graining.

Supramolecular Repair of Hydration Lubrication Surfaces (2021)
Journal Article
Wang, Y., Sun, Y., Avestro, A., McGonigal, P., & Zhang, H. (2022). Supramolecular Repair of Hydration Lubrication Surfaces. Chem, 8(2), 480-493. https://doi.org/10.1016/j.chempr.2021.11.001

Although advances in coating technologies have allowed us to match—or even exceed—the lubricity of Nature’s low-friction surfaces, the performance of synthetic materials inevitably diminish over time as the surfaces are worn and damaged by irreversib... Read More about Supramolecular Repair of Hydration Lubrication Surfaces.

A Tale of Two Bioconjugations: pH Controlled Divergent Reactivity of Protein α-oxo-Aldehydes in Competing α-oxo-Mannich and Catalyst-Free Aldol Ligations (2021)
Journal Article
Keenan, T., Spears, R. J., Akkad, S., Mahon, C. S., Hatton, N. E., Walton, J., …Fascione, M. A. (2021). A Tale of Two Bioconjugations: pH Controlled Divergent Reactivity of Protein α-oxo-Aldehydes in Competing α-oxo-Mannich and Catalyst-Free Aldol Ligations. ACS Chemical Biology, 16(11), 2387-2400. https://doi.org/10.1021/acschembio.1c00531

Site-selective chemical methods for protein bioconjugation have revolutionized the fields of cell and chemical biology through the development of novel protein/enzyme probes bearing fluorescent, spectroscopic, or even toxic cargos. Herein, we report... Read More about A Tale of Two Bioconjugations: pH Controlled Divergent Reactivity of Protein α-oxo-Aldehydes in Competing α-oxo-Mannich and Catalyst-Free Aldol Ligations.

Derisking the Polymorph Landscape: The Complex Polymorphism of Mexiletine Hydrochloride (2021)
Journal Article
Andrews, J. L., Nilsson Lill, S. O., Freitag-Pohl, S., Apperley, D. C., Yufit, D. S., Batsanov, A. S., …Steed, J. W. (2021). Derisking the Polymorph Landscape: The Complex Polymorphism of Mexiletine Hydrochloride. Crystal Growth and Design, 21(12), 7150-7167. https://doi.org/10.1021/acs.cgd.1c01009

This work presents an updated solid form discovery approach to the polymorphism of the anti-arrhythmic drug mexiletine hydrochloride, in which experimental and computational techniques are combined to provide a rigorous characterisation of the solid-... Read More about Derisking the Polymorph Landscape: The Complex Polymorphism of Mexiletine Hydrochloride.

Tuning the Bulk and Surface Properties of PDMS Networks through Cross-Linker and Surfactant Concentration (2021)
Journal Article
Litwinowicz, M., Rogers, S., Caruana, A., Kinane, C., Tellam, J., & Thompson, R. (2021). Tuning the Bulk and Surface Properties of PDMS Networks through Cross-Linker and Surfactant Concentration. Macromolecules, 54(20), https://doi.org/10.1021/acs.macromol.1c01600

The elastic modulus and hydrophilicity of cross-linked poly(dimethylsiloxane) (PDMS) are tunable via cross-linker concentration and the addition of a simple surfactant, C12E4, before curing. However, the surfactant concentration, [C12E4], reduces the... Read More about Tuning the Bulk and Surface Properties of PDMS Networks through Cross-Linker and Surfactant Concentration.

Water-Resistant Surface Modification of Hydrophobic Polymers with Water-Soluble Surfactant Additives (2021)
Journal Article
Gibson, C. P., Litwinowicz, M. A., Tellam, J. P., Welbourn, R. J., Skoda, M. W., Claussen, J., & Thompson, R. L. (2021). Water-Resistant Surface Modification of Hydrophobic Polymers with Water-Soluble Surfactant Additives. Polymers, 13(19), Article 3407. https://doi.org/10.3390/polym13193407

Water-soluble nonionic surfactant, pentaethylene glycol monododecyl ether, C12E5 , spontaneously blooms to the surface of spin-cast hydrophobic polyisoprenes, generating hydrophilic surfaces. This system provides a simple model for hydrophilic chemic... Read More about Water-Resistant Surface Modification of Hydrophobic Polymers with Water-Soluble Surfactant Additives.

Evaporation of a thin droplet in a shallow well: theory and experiment (2021)
Journal Article
D'Ambrosio, H., Colosimo, T., Duffy, B., Wilson, S., Yang, L., Bain, C., & Walker, D. (2021). Evaporation of a thin droplet in a shallow well: theory and experiment. Journal of Fluid Mechanics, 927, Article A43. https://doi.org/10.1017/jfm.2021.772

Motivated by the industrial manufacture of OLED displays, we formulate and analyse a mathematical model for the evolution of a thin droplet in a shallow axisymmetric well of rather general shape both before and after touchdown that accounts for the s... Read More about Evaporation of a thin droplet in a shallow well: theory and experiment.

Automated Coarse-Grained Mapping Algorithm for the Martini Force Field and Benchmarks for Membrane–Water Partitioning (2021)
Journal Article
Potter, T. D., Barrett, E. L., & Miller, M. A. (2021). Automated Coarse-Grained Mapping Algorithm for the Martini Force Field and Benchmarks for Membrane–Water Partitioning. Journal of Chemical Theory and Computation, 17(9), 5777-5791. https://doi.org/10.1021/acs.jctc.1c00322

With a view to high-throughput simulations, we present an automated system for mapping and parameterizing organic molecules for use with the coarse-grained Martini force field. The method scales to larger molecules and a broader chemical space than e... Read More about Automated Coarse-Grained Mapping Algorithm for the Martini Force Field and Benchmarks for Membrane–Water Partitioning.

Crystal Habit Modification of Metronidazole by Supramolecular Gels with Complementary Functionality (2021)
Journal Article
Jayabhavan, S. S., Steed, J. W., & Damodaran, K. K. (2021). Crystal Habit Modification of Metronidazole by Supramolecular Gels with Complementary Functionality. Crystal Growth and Design, 21(9), 5383-5393. https://doi.org/10.1021/acs.cgd.1c00659

A series of bis(urea) compounds with complementary functional groups similar to the pharmaceutical drug metronidazole and a structural isomer isometronidazole have been synthesized. The gelation properties of these compounds were studied in various s... Read More about Crystal Habit Modification of Metronidazole by Supramolecular Gels with Complementary Functionality.

Temperature Gradient Interaction Chromatography: A Perspective (2021)
Journal Article
Hutchings, L. R., & Pagliarulo, A. (2021). Temperature Gradient Interaction Chromatography: A Perspective. Chromatographia, 84(9), 813-818. https://doi.org/10.1007/s10337-021-04068-1

The application of temperature gradient interaction chromatography (TGIC) as an advanced technique for the characterisation of polymers is discussed, in comparison to other liquid chromatography techniques and in particular the ubiquitous size exclus... Read More about Temperature Gradient Interaction Chromatography: A Perspective.

Enhancement of sensitivity for dichlorvos detection by a low-weight gelator based on bolaamphiphile amino acid derivatives decorated with a hybrid graphene quantum dot/enzyme/hydrogel (2021)
Journal Article
Sahub, C., Andrews, J. L., Smith, J. P., Mohamad Arif, M. A., Tomapatanaget, B., & Steed, J. W. (2021). Enhancement of sensitivity for dichlorvos detection by a low-weight gelator based on bolaamphiphile amino acid derivatives decorated with a hybrid graphene quantum dot/enzyme/hydrogel. Materials Chemistry Frontiers, 5(18), 6850-6859. https://doi.org/10.1039/d1qm00296a

Developing the sensitivity of an optical biosensor motivates the exploration of an amplification strategy for the incorporation of a biosensor system in a supramolecular hydrogel. We developed novel fluorescent hybrid materials comprising graphene qu... Read More about Enhancement of sensitivity for dichlorvos detection by a low-weight gelator based on bolaamphiphile amino acid derivatives decorated with a hybrid graphene quantum dot/enzyme/hydrogel.

Evaporation of Binary-Mixture Liquid Droplets: The Formation of Picoliter Pancakelike Shapes (2021)
Journal Article
Pahlavan, A. A., Yang, L., Bain, C. D., & Stone, H. A. (2021). Evaporation of Binary-Mixture Liquid Droplets: The Formation of Picoliter Pancakelike Shapes. Physical Review Letters, 127(2), Article 024501. https://doi.org/10.1103/physrevlett.127.024501

Small multicomponent droplets are of increasing importance in a plethora of technological applications ranging from the fabrication of self-assembled hierarchical patterns to the design of autonomous fluidic systems. While often far away from equilib... Read More about Evaporation of Binary-Mixture Liquid Droplets: The Formation of Picoliter Pancakelike Shapes.

The self-assembly and thermoresponsivity of poly(isoprene-b-methyl methacrylate) copolymers in non-polar solvents (2021)
Journal Article
Day, D. M., & Hutchings, L. R. (2021). The self-assembly and thermoresponsivity of poly(isoprene-b-methyl methacrylate) copolymers in non-polar solvents. European Polymer Journal, 156, Article 110631. https://doi.org/10.1016/j.eurpolymj.2021.110631

The self-assembly of a series of polyisoprene-block-poly(methyl methacrylate) (PI-b-PMMA) block copolymers, in aliphatic hydrocarbon solvents is reported for the first time. The block copolymers were prepared by a change of mechanism polymerisation (... Read More about The self-assembly and thermoresponsivity of poly(isoprene-b-methyl methacrylate) copolymers in non-polar solvents.

Properties and Applications of Stimuli-Responsive Diacetylenes (2021)
Journal Article
Hall, A. V., Musa, O. M., & Steed, J. W. (2021). Properties and Applications of Stimuli-Responsive Diacetylenes. Crystal Growth and Design, 21(6), 3614-3638. https://doi.org/10.1021/acs.cgd.1c00300

The topochemical reactivity of diacetylene monomers has long been established and involves the 1,4-addition polymerization reaction. This reaction is governed by well-defined parameters that allow the synthesis of diacetylene polymers. Polydiacetylen... Read More about Properties and Applications of Stimuli-Responsive Diacetylenes.

High-Yielding Flow Synthesis of a Macrocyclic Molecular Hinge (2021)
Journal Article
Jones, C. D., Kershaw Cook, L. J., Marquez-Gamez, D., Luzyanin, K. V., Steed, J. W., & Slater, A. G. (2021). High-Yielding Flow Synthesis of a Macrocyclic Molecular Hinge. Journal of the American Chemical Society, 143(19), 7553-7565. https://doi.org/10.1021/jacs.1c02891

Many molecular machines are built from modular components with well-defined motile capabilities, such as axles and wheels. Hinges are particularly useful, as they provide the minimum flexibility needed for a simple and pronounced conformational chang... Read More about High-Yielding Flow Synthesis of a Macrocyclic Molecular Hinge.

Synthesis and characterisation of a mussel-inspired hydrogel film coating for biosensors (2021)
Journal Article
Millican, J. M., Bittrich, E., Caspari, A., Pöschel, K., Drechsler, A., Freudenberg, U., …Hutchings, L. R. (2021). Synthesis and characterisation of a mussel-inspired hydrogel film coating for biosensors. European Polymer Journal, 153, Article 110503. https://doi.org/10.1016/j.eurpolymj.2021.110503

Mussel-inspired, catechol-containing monomers are being increasingly utilised to design versatile, adhesive, functional copolymers. This work reports the synthesis and detailed characterisation of a novel terpolymer comprising dopamine methacrylamide... Read More about Synthesis and characterisation of a mussel-inspired hydrogel film coating for biosensors.

Nearest-neighbor connectedness theory: A general approach to continuum percolation (2021)
Journal Article
Coupette, F., de Bruijn, R., Bult, P., Finner, S., Miller, M. A., van der Schoot, P., & Schilling, T. (2021). Nearest-neighbor connectedness theory: A general approach to continuum percolation. Physical Review E, 103(4), Article 042115. https://doi.org/10.1103/physreve.103.042115

We introduce a method to estimate continuum percolation thresholds and illustrate its usefulness by investigating geometric percolation of noninteracting line segments and disks in two spatial dimensions. These examples serve as models for electrical... Read More about Nearest-neighbor connectedness theory: A general approach to continuum percolation.