Predicting the Behaviour of Near-Critical and Supercritical Alcohols at Microwave Frequencies: Validation of Molecular Dynamic Simulations as a Tool that can Substitute for Measurements under Extreme Experimental Conditions

Robinson, David; Irvine, Derek J.; Robinson, John P.; Lester, Edward H.; Kingman, Samuel W.; Dimitrakis, Georgios

doi:10.1016/j.supflu.2019.01.018

All Outputs (4)

Developing a sustainable route to environmentally relevant metal-organic frameworks: ultra-rapid synthesis of MFM-300(Al) using microwave heating (2019)
Journal Article
Thomas-Hillman, I., Stevens, L. A., Lange, M., Möllmer, J., Lewis, W., Dodds, C., …Laybourn, A. (2019). Developing a sustainable route to environmentally relevant metal-organic frameworks: ultra-rapid synthesis of MFM-300(Al) using microwave heating. Green Chemistry, 21(18), 5039-5045. https://doi.org/10.1039/c9gc02375e

NO2, SO2 and CO2 are major air pollutants causing significant environmental and health problems. Metal-organic frameworks (MOFs), in particular [Al2(OH)2(C16O8H6)](H2O)6 (trivial names: NOTT-300/MFM-300(Al)), have shown great promise for capturing th... Read More about Developing a sustainable route to environmentally relevant metal-organic frameworks: ultra-rapid synthesis of MFM-300(Al) using microwave heating.

Methodology for the synthesis of methacrylate monomers using designed single mode microwave applicators (2019)
Journal Article
Dundas, A. A., Hook, A. L., Alexander, M. R., Kingman, S. W., Dimitrakis, G., & Irvine, D. J. (2019). Methodology for the synthesis of methacrylate monomers using designed single mode microwave applicators. Reaction Chemistry and Engineering, 4(8), 1472-1476. https://doi.org/10.1039/c9re00173e

© 2019 The Royal Society of Chemistry. A novel single-well prototype high throughput microwave reactor geometry has been produced and shown to be capable of synthesizing an array of non-commercially available methacrylate monomers. The reactor, which... Read More about Methodology for the synthesis of methacrylate monomers using designed single mode microwave applicators.

Formation of Metallurgical Coke within Minutes through Coal Densification and Microwave Energy (2019)
Journal Article
Williams, O., Ure, A., Stevens, L., Binner, E., Dodds, C., Kingman, S., …Lester, E. (2019). Formation of Metallurgical Coke within Minutes through Coal Densification and Microwave Energy. Energy and Fuels, 33(7), 6817-6828. https://doi.org/10.1021/acs.energyfuels.9b00511

This paper shows how feedstock densification gives rise to a step change in the time required to create a metallurgical grade coke using microwave energy. Five densified coking and non-coking coals were heated in a multi-mode microwave 2450 MHz cavit... Read More about Formation of Metallurgical Coke within Minutes through Coal Densification and Microwave Energy.

Predicting the Behaviour of Near-Critical and Supercritical Alcohols at Microwave Frequencies: Validation of Molecular Dynamic Simulations as a Tool that can Substitute for Measurements under Extreme Experimental Conditions (2019)
Journal Article
Robinson, D., Irvine, D. J., Robinson, J. P., Lester, E. H., Kingman, S. W., & Dimitrakis, G. (2019). Predicting the Behaviour of Near-Critical and Supercritical Alcohols at Microwave Frequencies: Validation of Molecular Dynamic Simulations as a Tool that can Substitute for Measurements under Extreme Experimental Conditions. Journal of Supercritical Fluids, 146, 165-171. https://doi.org/10.1016/j.supflu.2019.01.018

Equilibrium and non-equilibrium molecular dynamic simulations, predicting the dielectric properties of near-critical and supercritical methanol and ethanol at microwave frequencies have been carried out. The autocorrelation functions of the dielectri... Read More about Predicting the Behaviour of Near-Critical and Supercritical Alcohols at Microwave Frequencies: Validation of Molecular Dynamic Simulations as a Tool that can Substitute for Measurements under Extreme Experimental Conditions.