Molecular Modelling & Engineering Group

We are a research group based in the Department of Chemical Engineering @ University College London. We work at the interface between computational physical chemistry and chemical engineering. Our research is focused on the application of molecular simulation methods to tackle problems in chemical and biochemical engineering.

Research Themes

Publications

Code, Tutorials, Documentation & Notes

PSSP II online notes teaching

Online notes for the UCL PSSI course, with notebook & exercises
Molecular Thermodynamics online notes teaching

An open source landing website with supporting pages and integrated blog
PyPol source + documentation

Python-based implementation of the workflow described in Francia et al. CG&D 2020
Mean Force Integration source + examples

Python implementation of the MFI method, described in Marinova et al. JPC 2019
CmuMD source + documentation + tutorial

Implementation for PLUMED2 of the CmuMD algorithm, described in Perego et al. JPC 2015
NNucleate source + documentation

Approximate expensive nucleation collective variables as described in Dietrich et al. JCTC 2023.
LLPS in N-constrained ensembles example notebooks

Postprocess liquid-droplet nucleation simulations (& experiments) to extract information from steady-state system configurations.
NaCl(aq) nucleation rates dataset + notebook

A collection of NaCl(aq) nucleation rate estimates, featured in Finney and Salvalaglio, WIREs 2023.
Critical micelle concentration prediction models with uncertainty quantification. source + example notebooks

Source code, notebooks, and paper as reported in "Analyzing the Accuracy of Critical Micelle Concentration Predictions using Deep Learning" A Moriarty et al. JCTC 2023.

MME group

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