Nikita Siminel – Early Stage Researcher

I joined the NEWGENPAK project as an Early Stage Researcher in August 2012 at Sheffield Hallam University (SHU) – Materials and Engineering Research Institute, where I am currently carrying out my PhD research on the topic “Modelling the distribution of biopolymer, plasticiser and water in clay galleries – contribution to the barrier properties” under the supervision of Prof Chris Breen, Prof Doug Cleaver and Dr Francis Clegg. I completed my Bachelor and Master degrees in Physics / Materials for Quantum and Optical Electronics in Moscow, Russia. My work there was focused on the investigation of novel crystalline materials for laser applications. After graduation I was keen to continue my postgraduate studies and I have decided to amend my research preferences towards Programming in Science.

The SHU based project is related to the computer modelling of clay nanocomposites which tend to be used in packaging industry. Non-swelling clays have been used in traditional paper coating technologies for many years. However, recent work [1] showed that combining swelling clays with certain types of polymers and plasticisers to form a sustainable coating results in significant increase of barrier properties as well as flexibility and durability of the coating. A primary goal of the project is to gain an understanding of the roles played by the clay, water, starch and plasticiser in these systems to be able to achieve and control the highest possible barrier properties and suitable mechanical characteristics of the coatings. To accomplish this, a realistic computer model of clay nanocomposite with various choices of multi component adsorbates (different types of polymers, plasticisers and water) should be generated and simulated using parallel molecular dynamics mathematical approach. This should provide understanding and knowledge to identify those components which enjoy the greatest affinity at a particular composition and how this is influenced by the location and density of layer charge.

I am very happy to be a part of the NEWGENPAK project which allows conduct of top-level research, collaborate with wide research community and gain precious experience. There is no doubt that the Marie Curie NEWGENPAK network is an excellent springboard for a young scientist’s career.


  1. C.      Johansson, J. Bras et al. BioResources, 2012, 7(2), 2506-2552