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Department of Chemistry
Abstract network molecules

Recent Publications

Control of superselectivity by crowding in three-dimensional hosts 

  • ATR Christy, H Kusumaatmaja and MA Miller, Phys. Rev. Lett. 126 028002 (2021), https://doi.org/10.1103/PhysRevLett.126.028002, [Lattice-polymer simulations showing that a sharp, “superselective” binding of a multivalent polymer to a three-dimensional scaffold can be tuned by the addition of inert crowding agents. Relevant to formation of cellular condensates.] 

 

Structure and hydration of polyvinylpyrrolidone-hydrogen peroxide 

[This paper shows how hydrogen bond acceptor polymers stabilise the highly reactive hydrogen peroxide to give the important dental material peroxydone. The work is in collaboration with Ashland who provided funding as part of the SOFI CDT.]

 

Atomistic simulation studies of ionic cyanine dyes: self-assembly and aggregate formation in aqueous solution 

 

 Nature-Inspired Trapped Air Cushion Surfaces for Environmentally Sustainable Antibiofouling

  • M. Rawlinson, H. J. Cox, G. Hopkins, P. Cahill, and J. P. S. Badyal, Colloids and Surfaces A: Physicochemical and Engineering Aspects 656 (2023) 130491. https://doi.org/10.1016/j.colsurfa.2022.130491 Australian Patent Application 2022901438, 27th May 2022 

[Sustainable antibiofouling surfaces inspired by seabirds and the diving bell spider.] 

 

The association of lipids with amyloid fibrils 

[It is argued that lipids are an integral part of many amyloid deposits in vivo, where their presence has the potential to influence the nucleation, morphology, and mechanical properties of fibrils.] 

 

Tuning the Bulk and Surface Properties of PDMS Networks through Cross-Linker and Surfactant Concentration 

[This paper arose from the Molecular Migration project (EPSRC / EP/P007864/1) and deals with an industrially inspired problem of foul-release coatings for marine environments.  We show the impact of model additives on coating cure chemistry and how curing (surprisingly) increases compatibility towards some additives, despite the loss in entropy of mixing.] 

 

Automated coarse-grained mapping algorithm for the Martini force field and benchmarks for membrane−water partitioning 

[Our algorithm and accompanying code allow bigger and more diverse organic molecules to be mapped and parametrised for coarse-grained simulations with the Martini 2 force field than the previous state of the art.  We test the resulting models by calculating membrane-water partitioning coefficients and comparing to existing experimental measurements.  This work was finded by Unilever with a view to using computational predictions for high-throughput screening for bioaccumulation.] 

 

All-atom simulations of bent liquid crystal dimers: the twist-bend nematic phase and insights into their conformational chirality  

  • G Yu, MR Wilson, Soft Matter (2022), 18, 3087-3096. 

 

Designer Gelators for the Crystallisation of a Salt Active Pharmaceutical Ingredient - Mexiletine Hydrochloride

  • L. Andrews, S. R. Kennedy, D. S. Yufit and J. W. Steed, Cryst. Growth Des., (2022), 22, 6775–6785. 

[Tailored pharmaceutical crystallization method in collaboration with AstraZeneca able to deal with salt forms of drugs] 

 

Structured ternary fluids as nanocrystal incubators for enhanced crystallization control  

[This is a pioneering study on crystallization in structured ternary fluids. It reveals that the crystallization mechanism in structured ternary fluids is fundamentally altered to higher nucleation rate/slower growth pathways that are inaccessible in normal solution crystallization, and this provides enhanced crystallization control.]