PhD Studentship: High-Throughput Modelling of Crystallisation Processes with Molecular Dynamics

Cut-off date: Friday, April 12, 2024

Stipend: c. £20,000 (consistent with the UCL fee) + UK/Abroad charges

Period of Studentship: 3 years charges and three.5 years stipend

Begin date: June 2024 

Emptiness data

The Division of Chemical Engineering at College School London (UCL) is in search of an enthusiastic graduate pupil to work on the event of computational strategies to review nucleation, crystal progress and polymorph choice throughout the context of the ERC Consolidator Venture ht-MATTER – Excessive Throughput Modelling of Molecular Crystals out of Equilibrium. The appointment is for 3.5 years. The candidate is anticipated to hold out analysis pertaining to the doctoral challenge, current her/his work in native and worldwide conferences, in addition to collaborating within the educational actions of the Molecular Modelling and Engineering (MME) Group and of the Chemical Engineering Division.

Studentship description

Molecular crystals (MCs) are discovered in lots of on a regular basis merchandise, from meals to prescribed drugs, hiding in plain sight traits that make them ultimate supplies for cutting-edge technological functions. Like development bricks, MCs’ constructing blocks can reversibly self-assemble right into a plurality of constructions, thus distinguishing the chemical properties of constructing blocks from the bodily and mechanical materials properties. These traits open up countless potentialities in materials design, with functions in pharmaceutical manufacturing, separations, catalysis, and natural electronics. Tailoring the composition of the liquid section wherein MCs assemble holds the important thing to designing processes capable of yield supplies with desired properties. Nevertheless, present approaches at MCs computational design are centred on predicting the thermodynamic stability of bulk phases. This paradigm had remained primarily unchanged since its inception greater than twenty years in the past, leaving materials and course of design practices to empiricism. By neglecting the function of meeting kinetics, present computational crystal construction prediction strategies can’t determine attainable MC constructions and the perfect situations (i.e. solvent, composition, temperature) to acquire them.

This studentship is focussed on the applying and growth of state-of-the artwork computational strategies to research out-of-equilibrium, kinetics-dominated processes corresponding to nucleation, progress and polymorph choice in molecular programs.

The intention of the challenge is to allow a scientific introduction of non-equilibrium results into computational discovery workflows of relevance within the pharmaceutical and positive chemistry industries.

The work will construct on current developments in computational polymorph prediction and nucleation modelling that profit from synergies between statistical mechanics, machine studying and computational chemistry, and can develop within the context of ht-MATTER (Excessive-throughput modelling of Molecular crystals out-of-equilibrium), a broader ERC/UKRI funded challenge.

Individual specification

The candidate could have or is anticipated to quickly get hold of a wonderful first diploma in Chemical Engineering, Chemistry, Physics, Computational Science or an related self-discipline. Prior analysis expertise, along with the flexibility to analyse, develop and clear up open-ended analysis issues is crucial. Fascinating {qualifications} embrace information in bodily chemistry, molecular simulation strategies, programming, and UNIX-based operative programs.

Eligibility

The put up is open to UK, EU and abroad college students.

Purposes must be submitted by: https://evision.ucl.ac.uk/urd/sits.urd/run/siw_ipp_lgn.login?course of=siw_ipp_app&code1=RRDCENSING01&code2=0035

Please nominate Prof. Matteo Salvalaglio as supervisor and embrace a press release of curiosity.

For casual inquiries please contact Prof. Matteo Salvalaglio at: [email protected]  

For additional data on the MPhil/PhD course in addition to the recruitment and choice course of, please click on on the hyperlink beneath:

https://www.ucl.ac.uk/chemical-engineering/research/mphilphd