MSIF20 – E Richards – Development of a coarse-grained polyoxyethylene glycol non-ionic surfacant model using the saft-g Mie force-field for molecular dynamics simulations
DEVELOPENT OF A COARSE-GRAINED POLYOXYETHYLENE GLYCOL NON-IONIC SURFACTANT MODEL USING THE SAFT-γ MIE FORCE-FIELD FOR MOLECULAR DYNAMICS SIMULATIONS – poster Emma C L Richards, Erich A Müller and George Jackson Department of Chemical Engineering, Imperial College London, London, UK Robust coarse-grained (CG) models which exhibit both quantitative accuracy and representability are needed if one expects […]
MSIF20 – C Wand – Computer simulations of epoxy binding on iron oxide surfaces
COMPUTER SIMULATIONS OF EPOXY BINDING ON IRON OXIDE SURFACES – poster Charlie Wand1, Simon Gibbon2 and Flor Siperstein1 1 Department of Chemical Engineering and Analytical Science, The University of Manchester, Oxford Road, Manchester, M13 9PL, UK 2 AkzoNobel Research & Development, Northallerton, North Yorkshire, DL7 7BJ, UK charlie.wand@manchester.ac.uk Epoxy resins are widely used in protective […]
MSIF20- – R Palaparthi – Leveraging fit to purpose drug release models to help with formulation devleopment and scale-up efforts
LEVERAGING FIT TO PURPOSE DRUG RELEASE MODELS TO HELP WITH FORMULATION DEVELOPMENT AND SCALE-UP EFFORTS – poster Ravichandra Palaparthi, PhD[a,b] [a]Anagha Consultants, Hyderabad 500050 India, [b]Anagha Consultants LLC, Hockessin DE 19707, United States rpalaparthi@anagha.consulting The quality of a product produced from a process is dependent on how it is formulated (the ingredients, their composition), but […]
MSIF – Poster Abstracts
Poster Abstracts DEVELOPENT OF A COARSE-GRAINED POLYOXYETHYLENE GLYCOL NON-IONIC SURFACTANT MODEL USING THE SAFT-γ MIE FORCE-FIELD FOR MOLECULAR DYNAMICS SIMULATIONS – poster Emma C L Richards, Erich A Müller and George Jackson Department of Chemical Engineering, Imperial College London, London, UK Robust coarse-grained (CG) models which exhibit both quantitative accuracy and representability are needed if […]
MSIF20 – H Cardenas – Force field assessment in the molecular simulation of interfacial tensions of surfactants
FORCE FIELD ASSESSMENT IN THE MOLECULAR SIMULATION OF INTERFACIAL TENSIONS OF SURFACTANTS – poster Harry Cárdenas1, Siti Fatihah Salleh2, Sara Shahruddin2, and Erich A. Müller1 1Chemical Engineering Department, Imperial College London, UK. 2Specialty Chemicals Technology, PETRONAS Research Sdn Bhd, MALAYSIA With advancement in algorithms and computational power, it is now possible to practically model systems […]
MSIF20 – C Fonte – Modelling and simulation of application involving the dispensing of rheologically complex liquids
Modelling and simulation of applications involving the dispensing of rheologically complex liquids Claudio P. FonteDepartment of Chemical Engineering and Analytical Science, The University of Manchester The ejection of rheologically complex liquids through round nozzles is a commonplace process in many industrial applications from inkjet printing and additive manufacture, to the dispensing of pharmaceutical and personal […]
MSIF20 – Z Alam – Virtual Design of Laundry Formulations
Virtual Design of Laundry Formulations Zayeed Alam Director, Data & Modeling Sciences, Corporate Functions, Procter & Gamble There are a range of technical and complexity challenges involved in designing a laundry detergent. Zayeed will touch on each of these and illustrate how at P&G his team have to date partnered externally to develop and leverage […]
MSIF20 – B OConchuir – The Role of Topology in Formulation Modelling and Simulation
The Role of Topology in Formulation Modelling and Simulation Dr Breanndán Ó ConchúirIBM Research In this emerging era of data-driven material discovery, the application of mathematical methods is playing an increasingly important role in chemical formulation modelling and simulation. In particular, algorithms from the field of topology can be used to complement the scientific insights […]
MSIF20 – A Del Regno – Molecular modelling for discovery and optimisation of liquid formulations
Molecular modelling for discovery and optimisation of liquid formulations Annalaura Del Regno, Stephan Köhler, Peter Müller and Eduard SchreinerBASF SE, Materials Molecular Modeling, Ludwigshafen, Germany In a fast-growing economy, in which new products are brought to market every day, quick development of fine-tuned formulations is the key to success. To stay competitive in such a […]
MSIF20 – M Sarwar – Computational Chemistry: An Industrial Perspective
Computational Chemistry : An Industrial Perspective Misbah SarwarJohnson Matthey This talk will give an overview of how multiscale modelling approaches are used to understand formulations used in automotive catalysis to reduce emissions from gasoline and diesel vehicles. Cu zeolites are used to reduce NOx from diesel emissions and the talk will show how DFT simulations […]