Computational polymer mechanochemistry.


The group’s core expertise is in polymer mechanochemistry (, an emerging area of science at the interface of chemistry, physics and engineering. Polymer mechanochemistry attempts to understand and exploit how mechanical loads, which stretch, compress or shear polymeric materials, alter the chemical properties of the polymer. The group pursues both fundamental questions, such as how reaction mechanisms change in response to mechanical forces at different scales, and applications of this fundamental understanding to improve existing and create new materials, devices and processes, and to design new chemistries. These goals are achieved by integrating synthesis, measurements, quantum-chemical calculations and modelling. As a result, the group provides an excellent opportunity to learn how to exploit your expertise in computational chemistry to extract deep physical insights from measurements and to help design new force-response monomers (mechanophores) and polymer architectures. An interested student will be offered support to learn the other subfields.

The student will be responsible for applying the suite of computational and modelling already developed in the lab to new manifestations of mechanochemistry, for identifying new patterns of reactivity and structure/reactivity relationships, and to provide mechanistic and molecular descriptions of experimentally-observed processes. The student will also be responsible to contributing to the developing new modelling approaches. Such studies require the use of the Gaussian suite at remote HPC resources and extensive Matlab coding. All group members are also offered practical assistance with developing their own projects from identifying a compelling scientific problem, through the project design, implementation and dissemination.

The complexity and multidisciplinary nature of the phenomena we study place a premium on group members learning not just technical skills but a systematic way of thinking about scientific problems, and means of applying this thinking to all aspects of research. Professional and scientific development is a high priority in the group, which is facilitated by its small size, enabling the advisor to maintain the open-door policy and to provide technical, tactical and strategic advice. Historically, the group has been particularly attractive to PhD candidates who want to gain a broad functional familiarity with the diverse tools of contemporary chemistry and learn how to integrate them into a coherent research approach suitable for addressing the most challenging scientific problems in molecular sciences.

The group invites applications from highly qualified and ambitious candidates with research background in organic synthesis, physical measurements, quantum-chemical calculations or modelling. Demonstrated research proficiency is more important than course marks. Applicants should hold, or expect to obtain, a good degree (equivalent to a UK First or Upper Second Class degree) in Chemistry, Materials Science or a related discipline. The available funding is limited to UK and RoI residents.

Please ensure you include the project title in your online application and quote reference CCPR071.


Open to UK applicants

Funding information

Funded studentship

The position will start in October 2023 and is funded for 3.5 years at the standard UK Research Council rate, which includes a living allowance and covers tuition fees. Only residents of the UK or RoI are eligible.



Akbulatov, S.; Tian, Y.; Huang, Z.; Kucharski, T. J.; Yang, Q.; Boulatov, R. Experimentally realized mechanochemistry distinct from force-accelerated dissociation of loaded bonds. Science, 2017, 357, 299-303

Wang, C; Akbulatov, A; Chen, Q; Tian, Y; Sun, C; Couty, M.; Boulatov, R. The molecular mechanism of constructive remodeling of a mechanically-loaded polymer. Nature Commun., 2022, 13, 3154

O'Neill, R.; Boulatov, R. The many flavors of mechanochemistry and its plausible conceptual underpinnings. Nature Rev. Chem., 2021, 5, 148-167

Tian, Y.; Cao, X.; Li, X.; Zhang, H.; Sun, C.; Xu, Y.; Weng. W.; Zhang, W.; Boulatov, R. A polymer with mechanochemically active hidden length. J. Am. Chem. Soc., 2020, 142, 18687-18697

Zhang, H.; Li, X.; Lin, Y.; Gao, F.; Tang, Z.; Su, P.; Zhang, W.; Xu, Y.; Weng, W.; Boulatov, R. Multimodal mechanophores based on cinnamate dimers. Nature Commun., 2017, 8, 1147