Seminars

We run a regular seminar series, with a mixture of internal and external speakers.

Our aim is to provide the chance to engage with the different research projects going on and to stimulate discussions and new ideas. Therefore, we want this seminar to be informal and lively, with the emphasis on explaining ideas, plans and problems.

 

2026

14 May

16:00 to 17:00 Maths 108

Speaker: Mobarak Alkorbi (with Alex Lukyanov and Zuowei Wang)

Title: Swelling Dynamics of Polymeric Hydrogels in Explicit Solvent: A Theoretical and Computer Simulation Study

Abstract: The swelling of polymeric hydrogels is governed by the coupled dynamics of solvent transport and polymer network elasticity. Here, we use molecular dynamics simulations of model polymer networks with varying strand lengths in explicit solvents to investigate swelling dynamics from the dry state to the equilibrated swollen state. The temporal evolution of solvent and polymer density profiles, as well as the swelling ratio, is systematically analysed. To interpret the simulation results, we develop a nonlinear diffusion model formulated as a moving boundary problem, in which polymer mass conservation is coupled with a nonlinear Darcy type flux, leading naturally to a density dependent effective diffusion coefficient. The nonlinear swelling behaviour arises from the combined entropic and elastic contributions to the osmotic pressure, described respectively by Flory-Huggins theory and polymer network elasticity. Theoretical predictions for gel front propagation show semi quantitative agreement with simulation results, providing clear physical insight into the driving forces underlying hydrogel swelling. 


12 February

14:00 to 15:00 Maths 108

Speaker: Hanan Hozan (with Mike Baines and Alex Lukyanov)

Title: Oil slick dynamics on wavy sea surface in the convective limit of the model

Abstract: The main idea of the study is to rigorously understand the dynamics of oil slicks freely floating on the surface of water in the presence of water-wave motion. The mathematical model, we discuss and apply, is based on the thin film approximation developed by making use of the small parameter present in the problem, which is the ratio of the oil layer thickness to characteristic horizontal dimensions. The resultant governing equations are of diffusion-advection type, where the effective diffusion results from coupled action of gravity and viscous forces and the advection terms come from the water-wave dynamics. In the presentation, we are going to demonstrate, interpret and compare two limiting cases: strong diffusion and weak advection, and negligible diffusion with dominant advective forcing.

 

2024

 

30 August

14:30 to 15:30 Maths 104

Speaker: Prof Mark Matsen, Department of Physics & Astronomy, Department of Chemical Engineering, and Waterloo Institute for Nanotechnology, University of Waterloo, Waterloo, Canada

Title: Development of quantitatively accurate simulations for block copolymer materials

Abstract: Block copolymers self-assemble into a rich array of periodically-ordered microstructures that can be exploited for various applications. While the existing theories have been remarkably successful, they have nevertheless lacked the ability to provide quantitatively accurate predictions. However, this is poised to change. Firstly, it has been demonstrated that block copolymer phase behaviour becomes universal at high molecular weights, which implies that these molecules can be accurately represented by simple coarse-grained models, in particular, the standard Gaussian-chain model. Secondly, an accurate method has been developed for calibrating the Flory-Huggins interaction parameter, c. Thirdly, the development of field-theoretic simulations has overcome many of the limitations of conventional particle-based simulations. These advances will be discussed in the context of the diblock copolymer melt. The resulting ability to perform quantitatively accurate simulations is likely to open a new chapter in block copolymer research, in much the same way self-consistent field theory did 30 years ago.

 

28 May

10:00 to 11:00 Maths 212

Speaker: Prof Yuichi Masubuchi, Nagoya University, Japan

Title: Relationship between fracture of networks and the cycle rank

Abstract: The influence of node functionality (f) on the fracture of polymer networks remains unclear. While many studies have focused on multifunctional nodes with f > 4, recent research suggests that networks with f = 3 exhibit superior fracture properties compared to those with f = 4. To clarify this discrepancy, we conducted phantom chain simulations for star-polymer networks varying f between 3 and 8. Our simulations utilized equimolar binary mixtures of star branch prepolymers with a uniform arm length. We employed a Brownian dynamics scheme to equilibrate the sols and induce gelation through end-linking reactions. We prevented the formation of odd-order loops algorithmically, owing to the binary reaction and second-order loops. We stored network structures at various conversion ratios (φc) and minimized energy to reduce computation costs induced by structural relaxation. We subjected the networks to stretching until fracture to determine stress and strain at break and work for fractures, εb, σb, and Wb. These fracture characteristics are highly dependent on φc for networks with a small f but relatively insensitive for those with a large f. Thus, the networks with small f exhibit greater fracture properties than those with large f at high φc, whereas the opposite relationship occurs at low φc. We analyzed εb, σb, and Wb concerning cycle rank ξ and broken strand fraction φbb. We found that εb, σb/φbb, and Wb/φbb monotonically decrease with increasing ξ, and the data for various f and φc superpose with each other to draw master curves. These results imply that the mechanical superiority of the networks with small f comes from their smaller ξ that gives higher εb, σb/φbb, and Wb/φbb than the networks with large f.

 

25 April

14:00 to 15:00 Maths 108

Speaker: Nuofei Jiang (Université Catholique de Louvain, Belgium)

Title: Potential Universal Extensional Rheology in Concentrated Polymeric Liquids

Abstract: Polymer dynamics is universal in the linear viscoelastic regime, while the recent experiments show that the nonlinear extensional rheology of polymer melts is highly sensitive to the chemical composition and thus has the non-universal feature. To understand this transition, in this work, the variation of inter-chain interaction in the coarse-grained (CG) molecular dynamics (MD) simulation systems of polymer melts is investigated in terms of the frictional coefficient, which is thought to be the critical factor in explaining the observed non-universality. The frictional coefficients in the simulation systems are quantified from the expressions we proposed very recently (Jiang, N.; van Ruymbeke, E., Macromolecules 2023, 56 (8), 2911-2929.), which are based on the analytical relationships between the frictional coefficient and the observable quantities. After the validation of the CG MD simulation with experimental data and our expressions, it is shown that those frictional coefficients can be universally related to the projection areas of the polymer coils. Moreover, this projection-friction relationship indicates a Kuhn-scale criterion of extensional viscosity, which suggests a universal extensional rheological response will be observed when the samples have the same number of Kuhn segments N_k and the same reduced density n_k defined as the ratio of the Kuhn length to the packing length. This criterion is tested on a series of new simulation systems designed to show universal nonlinear extensional rheology, as well as the existing experimental data in the literature. The results in this work provide a helpful guideline in searching for the potential universal nonlinear flow behaviors in the experimental samples.

 

2018

22 January Andreas Menzel (University of Düsseldorf)
Mesoscopic modelling of magnetic gels and elastomers

9 January 

 

Alberto Montefusco (ETH Zurich)
Coarse-graining via large-deviation theory

2016

13 October Hisham Al-Obaidi, Pharmacy, University Reading   
Analysis of molecular interactions in polymeric solid dispersions
20 October Alex Lukyanov
Hydrodynamics of moving contact lines: macroscopic versus microscopic
22 June Adrian Baule, Queen Mary College, London
Mean-field approach for random close packings of
non-spherical particles
19 July Hongzia Guo, Institute of Chemistry, Chinese Academy of Sciences,
Beijing, China
Constructing the systematic coarse-grained model for polymers with
good transferability and representability

2 February 

Jing Cao
Simulating Startup Shear of Entangled Polymer Melts

10 February 

Dipesh Amin

11 February 

 

Richard Graham, University of Nottingham
Modelling entangled polymers under flow: recent observations and analytic results

17 February 

 

Jack Kirk
Surface dynamics of flexible polymer melts

26 February  

 

Michael Rubinstein, University of North Carolina
Complexation of oppositely charged polyelectrolytes and diblock polyampholytes

2 March 

 

Anoop Varghese
Mesoscopic hydrodynamic simulations of simple fluids and colloids under shear flow

16 March 

 

Jing Cao
Microscopic picture of constraint release effect in entangled star polymer melts

23 March 

 

Jing Cao
Microscopic picture of constraint release effect in entangled star polymer melts - continued

13 April 

 

Alex Lukyanov
The mechanism of dynamic contact angle at nano-scale

21 April

Alex Lukyanov
The mechanism of dynamic contact angle at nano-scale

27 April 

 

Apostolos Evangelopoulos
Wetting of polymer nanodroplets