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Reverse engineering models for soft matter systems

Supervisors: Livia Bartok-Partay, David Quigley and James Kermode
Supervisors: Livia Bartok-Partay, David Quigley and James Kermode


Soft-matter systems exhibit an extremely rich macroscopic behaviour, with complex and fascinating phase properties. Many of these exotic structures and transitions can be captured by relatively simple hard-core soft-shell interaction potentials in simulations, however, our precise understanding is often obscured by difficulties in sampling the configuration space exhaustively. Linking such potentials to specific macroscopic properties requires many expensive simulations, limiting insight into how the form of the potential determines phase behaviour. In this project we will adapt a novel data-intensive sampling algorithm to make automated predictions of structural and thermodynamic properties. We will then exploit the new algorithm to reverse engineer models, using machine learning methods, that capture novel phase behaviour of specific soft-matter systems by design rather than discovery through brute-force trial and error.


Self-assembly of particles is often controlled by a competition between different interactions in soft matter systems, such as anisotropy, multiple characteristic length scales or the shape of the particles. These can induce the formation of a wide variety of structures and exotic phases, including open structures, mesophases, liquid polymorphism and quasi crystals. Computational modelling plays an important role both in understanding the microscopic properties of such soft materials and also in designing new materials with certain target properties, with practical application in colloid and polymer science, dust grains in plasma environments as well as photonic crystals. These systems are often represented in simulations by relatively simple model potentials, allowing tuneable properties and efficient large-scale calculations. However, unravelling the phase behaviour of these models is extremely challenging: we cannot rely on chemical intuition to predict complex and exotic phases, thermal and entropic effects make the use of global optimisation techniques limited, while observing the nucleation event and formation of thermodynamically stable solid phases in traditional simulations is equally problematic. As a result, our knowledge and understanding of the behaviour of these model systems is often biased, inconsistent or even misleading, hindering the ability to make practically useful predictions.

Research Questions and Aims of the PhD project:

· What is the real phase behaviour of widely used soft-matter model potentials ?

· How do charges and external fields affect these phase properties?

· What is the most efficient protocol to tune potential parameters, in order to “dial in” specific phase transitions?

In this project you will first examine a selected group of existing soft matter potentials and explore their phase behaviour using unbiased sampling techniques (such as nested sampling) to explore the configuration space exhaustively. This is expected to uncover previously unsampled parts of the parameter space, finding novel structures. In the second stage you will exploit these findings and tackle the inverse problem: i.e., design a protocol to reverse-engineer and parameterise potential functions behaving in a specific way, designed to reproduce desired phases, using machine-learning interatomic potentials frameworks

Skills that the student will acquire: 

· Using configuration sampling techniques (nested sampling, Monte Carlo simulation) and evaluating thermodynamic properties

· Using machine learning interatomic potential frameworks

· Software development (python)

Solving inverse problems with probabilistic methods

Links to HetSys Training

The project involves atomistic simulation and research software engineering, both well aligned to the HetSys core training. A key component of the work is constructing probabilistic surrogate proxy models of the desired phase behaviour including the associated uncertainty in the position of phase boundaries which will directly benefit from the HetSys training in uncertainty quantification and Bayesian inference problems.

The interdisciplinary combination of supervisors is necessary to harness appropriate sampling techniques from both computational chemistry (Nested Sampling NS) and statistical physics (Monte Carlo) for the proposed application area. Linking to existing HetSys/Warwick Centre for Predictive Modelling projects, quantification of uncertainties in phase behaviour arising from systematic inaccuracies in atomistic models requires an automated and efficient method for mapping phase diagrams with minimal user input. Nested sampling can provide exactly this capability within a single technique, while also quantifying statistical uncertainties rigorously. Engineering robust software to automate this procedure will be a key component of the project, requiring automated selection of specific configurational moves with which to sample the potential energy surface.

Are you interested in applying for this project? Head over to our Study with Us page for information on the application process, and the HetSys training programme.

For the 2023/24 academic year, UK Research and Innovation (UKRI) funding is open to both UK and International research students. Awards pay a stipend to cover maintenance as well as paying the university fees and providing a research training support grant. For further details, please visit the HetSys Funding Page

At the University of Warwick, we strongly value equity, diversity and inclusion, and HetSys will provide a healthy working environment dedicated to outstanding scientific guidance, mentorship and personal development. Read more about life in the HetSys CDT here.

HetSys is proud to be a part of the Physics Department which holds an Athena SWAN Silver award, a national initiative to promote gender equality for all staff and students. The Physics Department is also a Juno Champion, which is an award from the Institute of Physics to recognise our efforts to address the under-representation of women in university physics and to encourage better practice for both women and men.