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459 results on '"Adjiman, Claire S."'

1. Integrated Continuous Process Design for Crystallisation, Spherical Agglomeration, and Filtration of Lovastatin

Author

Brown, Cameron J., McGinty, John, Islam, Muhammad T., Rajoub, Nazer, Arjmandi-Tash, Omid, Ottoboni, Sara, Shahid, Muhid, Urwin, Stephanie J., Lee, Ye Seol, Chong, Magdalene W. S., Papathanasiou, Foteini, Prakash, Aruna S., Prasad, Elke, Spence, Bronwyn, Sefcik, Jan, Robertson, John, Smith, Rachel, Litster, James D., Price, Chris J., Nordon, Alison, Adjiman, Claire S., and Florence, Alastair J.

Published
2024
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2. How many more polymorphs of ROY remain undiscovered

Author

Beran, Gregory JO, Sugden, Isaac J, Greenwell, Chandler, Bowskill, David H, Pantelides, Constantinos C, and Adjiman, Claire S

Subjects
Inorganic Chemistry, Chemical Sciences, Chemical sciences
Abstract

With 12 crystal forms, 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecabonitrile (a.k.a. ROY) holds the current record for the largest number of fully characterized organic crystal polymorphs. Four of these polymorph structures have been reported since 2019, raising the question of how many more ROY polymorphs await future discovery. Employing crystal structure prediction and accurate energy rankings derived from conformational energy-corrected density functional theory, this study presents the first crystal energy landscape for ROY that agrees well with experiment. The lattice energies suggest that the seven most stable ROY polymorphs (and nine of the twelve lowest-energy forms) on the Z' = 1 landscape have already been discovered experimentally. Discovering any new polymorphs at ambient pressure will likely require specialized crystallization techniques capable of trapping metastable forms. At pressures above 10 GPa, however, a new crystal form is predicted to become enthalpically more stable than all known polymorphs, suggesting that further high-pressure experiments on ROY may be warranted. This work highlights the value of high-accuracy crystal structure prediction for solid-form screening and demonstrates how pragmatic conformational energy corrections can overcome the limitations of conventional density functionals for conformational polymorphs.

Published
2022

13. Carbon capture and storage (CCS): the way forward

Author

Bui, Mai, Adjiman, Claire S, Bardow, André, Anthony, Edward J, Boston, Andy, Brown, Solomon, Fennell, Paul S, Fuss, Sabine, Galindo, Amparo, Hackett, Leigh A, Hallett, Jason P, Herzog, Howard J, Jackson, George, Kemper, Jasmin, Krevor, Samuel, Maitland, Geoffrey C, Matuszewski, Michael, Metcalfe, Ian S, Petit, Camille, Puxty, Graeme, Reimer, Jeffrey, Reiner, David M, Rubin, Edward S, Scott, Stuart A, Shah, Nilay, Smit, Berend, Trusler, JP Martin, Webley, Paul, Wilcox, Jennifer, and Mac Dowell, Niall

Subjects
Climate Action, Energy
Abstract

Carbon capture and storage (CCS) is broadly recognised as having the potential to play a key role in meeting climate change targets, delivering low carbon heat and power, decarbonising industry and, more recently, its ability to facilitate the net removal of CO2 from the atmosphere. However, despite this broad consensus and its technical maturity, CCS has not yet been deployed on a scale commensurate with the ambitions articulated a decade ago. Thus, in this paper we review the current state-of-the-art of CO2 capture, transport, utilisation and storage from a multi-scale perspective, moving from the global to molecular scales. In light of the COP21 commitments to limit warming to less than 2 °C, we extend the remit of this study to include the key negative emissions technologies (NETs) of bioenergy with CCS (BECCS), and direct air capture (DAC). Cognisant of the non-technical barriers to deploying CCS, we reflect on recent experience from the UK's CCS commercialisation programme and consider the commercial and political barriers to the large-scale deployment of CCS. In all areas, we focus on identifying and clearly articulating the key research challenges that could usefully be addressed in the coming decade.

Published
2018

41. A predictive group-contribution framework for the thermodynamic modelling of CO2absorption in cyclic amines, alkyl polyamines, alkanolamines and phase-change amines: New data and SAFT-γMie parameters

Author

Perdomo, Felipe A., primary, Khalit, Siti H., additional, Graham, Edward J., additional, Tzirakis, Fragkiskos, additional, Papadopoulos, Athanasios I., additional, Tsivintzelis, Ioannis, additional, Seferlis, Panos, additional, Adjiman, Claire S., additional, Jackson, George, additional, and Galindo, Amparo, additional

Published
2023
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48. General Computational Algorithms for Ab Initio Crystal Structure Prediction for Organic Molecules

Author

Pantelides, Constantinos C., Adjiman, Claire S., Kazantsev, Andrei V., Houk, K.N., Series editor, Hunter, C.A., Series editor, Krische, Michael J, Series editor, Lehn, J.-M., Series editor, Ley, S.V., Series editor, Olivucci, M., Series editor, Thiem, J., Series editor, Venturi, M., Series editor, Wong, Chi-Huey, Series editor, Wong, Henry N.C., Series editor, Atahan-Evrenk, Sule, editor, and Aspuru-Guzik, Alan, editor

Published
2014
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