Research

Structure from neutron total scattering

SANDALS and NIMROD · Gudrun · EPSR

Ten co-proposed experiments at ISIS underpin this thread, covering proposal writing, overnight collection, data reduction and EPSR structural refinement. Published outcomes include the hydrogen-bonding network in choline chloride / glycerol mixtures and the mechanism by which ionic liquids pull phenol out of model oils, where the structural picture explains an extraction efficiency that bulk measurements alone leave unaccounted for.

Contrast variation requires deuterated analogues of the species under study, so the isotopomers are prepared alongside the protiated samples rather than bought in.

Solvatochromic and kinetic mapping

RSC Research Fund 2026 · with UNSW Sydney

Kamlet–Taft polarity descriptors measured across a systematic eutectic library, tied to reaction kinetics through the Menschutkin reaction as a benchmark. The intent is to establish which solvent descriptors actually predict rate and selectivity in these mixtures, and which are inherited from ionic liquid work without ever having been tested in a eutectic. Run with Jason Harper at UNSW Sydney.

Water content is the controlling nuisance variable throughout, so a substantial part of the work is quality control on the samples before any measurement counts.

Force-field transferability tested against neutron data

Classical molecular dynamics · LAMMPS

Charge scaling is routine in eutectic simulation and is almost always applied uniformly to every species in the box. Testing three schemes for choline chloride / glycerol against our own neutron and EPSR reference data shows that uniform scaling degrades the hydrogen-bond network in a diagnosable way, and that the hydrogen-bond donor should not be scaled at all. The advantage of leaving glycerol at full charge grows with chloride content, which points to chloride sequestration as the mechanism.

A percolation metric in common use for judging these models turns out not to discriminate between them, which is worth reporting on its own.

Solvation dynamics and vibrational correlation

TCSPC · FTIR with two-dimensional correlation analysis

Rotational and translational dynamics of probe molecules in eutectics, measured by time-correlated single photon counting, alongside two-dimensional correlation analysis of vibrational spectra to sequence how hydrogen-bond populations respond as water is added. The two techniques answer different halves of the same question, and a combined treatment of both datasets is in preparation.

H2Next: gallium-aluminium composites

Patent filed · Quantum ESPRESSO

Composites prepared by mechanical mixing under ambient conditions release 80 to 100 millilitres of hydrogen per gram within five minutes of contact with water. Gallium disrupts the passivating oxide and lets water reach the metal underneath. A patent has been filed on the preparation.

The obvious explanation was that gallium activates water at the surface. Plane-wave DFT on the alpha-alumina (0001) surface says otherwise. Across aluminium, gallium and indium sites, gallium is the weakest water binder in both molecular and dissociative modes, while indium is the strongest. The trend is non-monotonic in cation size, which rules out a purely geometric account and points at an electronic origin. Gallium attenuates the hydroxylation channel rather than opening it, so the disruption of passivation has to be carrying the effect.

Screening porous frameworks for hydrogen storage

RASPA · Zeo++ · conformal prediction

A grand canonical Monte Carlo campaign across 12,986 CoRE MOF frameworks with Feynman–Hibbs quantum corrections, accelerated by machine learning with conformal prediction for calibrated uncertainty on the surrogate. Extended from hydrogen to carbon dioxide with electrostatics and machine-learned partial charges.

One methodological result generalises well past this dataset: the minimum-image convention can fail on an individual cell axis while the box as a whole looks acceptable, and widely used simulation codes truncate quietly rather than raising an error when it does. An open-source screening package is in development.

Bioceramics and nanomaterials from biogenic waste

DOST-funded · co-investigator

Nano-hydroxyapatite recovered from agricultural and aquaculture waste, matched against synthetic standards by XRD, FTIR and SEM-EDX, then taken into 3D-printed scaffolds. Machine learning predicts the printability of ceramic pastes so that formulation search does not have to be exhaustive. A parallel programme applies the same materials to water sensing.

Plant-derived corrosion inhibitors

Electrochemistry · ORCA · reactive MD

Extracts from Xanthosoma sagittifolium as green inhibitors for mild steel, taken through bioassay-guided fractionation to identify which components carry the activity, with molecular descriptors from ORCA and interfacial displacement studied by reactive molecular dynamics. A comparative life-cycle assessment runs against conventional imidazoline inhibitors. A second thread takes the flavonoid fraction into a waterborne acrylic-epoxy coating for marine service.