Computational Chemist

Job Description

A global leader in the speciality materials market is currently seeking a Computational Chemist / Scientist to join their team. You will be dealing with prediction and understanding of physical and chemical properties of polymer matrices fibres and fibrematrix interfaces. Insights delivered you will then help to accelerate new monomer and polymer selection; problem identification during development cycle and materials insertion in new markets leading to faster route to market and increased return to the businesson experimental expenditure.PRINCIPLE RESPONSIBILITIES

• Liaise with internal company researchers Product Developers and Technical Fellows in matrix and fibre R&D teams and with key collaborative partners to define problems to be solved through the application of computational materials simulation.
• Design and execute in-silico experiments to provide insights and guidance to experimental teams and assist problem solving process using appropriate combinations of: Atomistic and Coarse-grain simulation Continuum methods QSPR approaches and multiscalemodelling
• Report findings/insights from modelling to appropriate levels of the business in the form of presentations reports and participation in meetings
• Establish and execute workflows for prediction of physical properties critical for materials development activities and to serve as inputs composite modelling activities and definition of mid/long term strategic material goals
• Communicate with internal researchers and Product Developers and to raises awareness of polymer and chemical physics aspects pertinent to company products to enable more informed decisions and increased use of state-of-art computational tools
• Liaise with internal IT and appropriate external hardware and software
• Contribute to the specification expansion and running of any Computational Materials Simulation HPC servers/workstations in line with agreed protocols and policies
• Extend modelling capability to other members of R&D team through coaching and training as appropriate

• Define and lead own computational materials science research projects in line with needs of the business
• Agree prioritization with line manager and input from Global R&D leaders
• Contribute significantly to definition of experimental programmes for model validation

CONTACT WITH OTHERS

• You will work with modelling leads (Composite and CFD modelling) and line managers to define and implement mid-term modelling strategies - linking molecular and other length scale models
• Work with line manager and section leaders to define project objectives and scopes
• Work closely with researchers and product developers to define material problems and explore computational means of enabling their resolution.
• Curate network of 3rd party credible collaborative partners to further expand capabilities in line with business need

KNOWLEDGE SKILL AND EXPERIENCE REQUIRED

• You are likely to have PhD in Chemistry Computational Chemistry Physics or Chemical or Materials Engineering. Graduate degree with suitable experience could be acceptable if breadth and depth of knowledge was suitable.
• Proven track record of using diverse computational tools to explore the chemical behaviour and physical properties of materials (Quantum Chemistry Molecular Mechanics & Dynamics Monte Carlo Multiscale etc.)
• Experience of using any of the following computational tools would be considered a distinct advantage: Schroedinger Materials Suite Biovia Materials Studio Materials Design MeDEA LAMMPS VASP Gaussian MOPAC GAMESS ABAQUS MSC Digimat and/or MARC and ability to program Continuum models also useful.
• Significant programming / scripting ability would be advantageous: Python Tcl C/C++ Unix/Linux Shell-scripting
• Unix/Linux System Administration experience essential with knowledge of HPC environments a distinct advantage.
• Chemistry and Physics understanding of polymers organic materials and carbon/graphitic materials with particular focus on condensed phase properties solubility behaviour phase/state changes visco-elastic properties chemical reaction kinetics and transportproperties
• Capable of using statistical computing and graphics environments for data analysis and visualisation to complement capabilities of commercial modelling suites: R MatLab etc.

Salary - £ Competitive + Excellent company benefits

Keyskills :
Chemical EngineeringChemistryDynamicsMaterials ScienceModellingPhysicsQuantum ChemistryMonte CarloPhDComputationalLAMMPSVASPMolecular MechanicsMultiscaleSchroedinger Materials SuiteBiovia Materials StudioMeDEA