Predicting solvent effects on reactions and liquid-liquid equilibrium by computer simulation

This paper reviews the application of molecular modelling techniques for the prediction of solvent effects on fundamental engineering processes. In particular, the prediction of the effects of solvents on reaction kinetics and liquid-liquid phase equilibrium are discussed. The product selectivity for a solvent sensitive Diels-Alder reaction between cyclopentadiene and methylacrylate is modelled in two solvents using molecular dynamics techniques. The relevant post-reaction phase separations are also modelled. Although accurate quantitative predictions were not made, the example illustrates the potential benefits and problems of molecular modelling for engineering applications

Influence of selected mineral acids and alkalis on cellulose pyrolysis pathways and anhydrosaccharide formation

10.1016/j.jaap.2013.07.010Journal of Analytical and Applied Pyrolysis104234-242JAAP

Influence of acids and alkalis on cellulose pyrolysis pathways and kinetics

AIChE Annual Meeting, Conference Proceedings

Influence of acids and alkalis on transglycosylation and β-elimination pathway kinetics during cellulose pyrolysis

10.1016/j.tca.2013.05.003Thermochimica Acta5661-9THAC

Sustainability assessment of biorefinery production chains: a combined LCA-supply chain approach

The integration of a model combining multi-layer dimensions of Life cycle assessment (LCA), external Supply Chain (SC) risk factors and Geographical Information System (GIS) is lacking; in order to fulfil this research gap this article proposes an integrated model combining LCA, SC-risk factors and GIS. This research assesses the sustainability of various supply chains representing bio-derived levulinic acid production. The feedstock supplies are corn stover from US, and rice straw from Thailand, China and India. A combined life cycle assessment (LCA) and supply chain (SC) approach, from farm to final bio-derived product distribution and sales are investigated. GIS is applied to provide resolution of spatial and location datasets for the supply chain. The proposed framework is tested on 8 scenarios for the supply and distribution of 100 kilo-ton levulinic acid delivered to China (35%), US (30%), Germany (20%), Japan (10%) and Singapore (5%). The results showed that scenarios 5 and 6 are observed to have the highest overall (external, macro) risks. An overall quantitative (scaled) assessment highlighted that scenarios 1 and 2 are observed to both have the least impacts. With revenue as the main SC priority, scenario 7 gained the advantage of displaying an overall reasonable (moderate) sustainability performance. Based on the limitations of the present integrated model, a future research framework was suggested to include i) multi-criteria optimization methods; ii) land use change (LUC); iii) Water Footprint; iv) dynamic modelling