糖心视频

Publications

Pillai Renjith S, Pinto Mois茅s L, Pires Jo茫o, , Gomes Jos茅 R B

ACS Applied Materials and Interfaces Vol 7, pp. 624-637 (2015)

Fischer Michael, Gomes Jose R B,

Molecular Simulation Vol 40, pp. 537-556 (2014)

, Auerbach S M, Monson P A

Journal of the American Chemical Society Vol 127, pp. 14388-14400 (2005)

, Gomes Jose R B, D. S. Cordeiro M Natalia, Seaton Nigel A

Journal of the American Chemical Society Vol 129, pp. 15414-15415 (2007)

Garrido Nuno M, Economou Ioannis G, Queimada Antonio J, , Macedo Eugenia A

AIChE Journal Vol 58, pp. 1929-1938 (2012)

Hantal Gyoergy, Cordeiro M Natalia D S,

Physical Chemistry Chemical Physics Vol 13, pp. 21230-21232 (2011)

Teaching

I currently teach the following courses in the Chemical Engineering BEng/MEng:

- Thermodynamics (second year)

- Molecular Simulation in Chemical Engineering (fifth year)

- Chemical Engineering Design (fourth year)

- Chemical Engineering Project (fifth year)

I have received the following awards for my teaching activities:

- Shortlisted for聽Best Teacher in Faculty 鈥� Engineering, Strathclyde Teaching Excellence Awards, 2019.

- Winner of Best Teacher in Faculty 鈥� Engineering, Strathclyde Teaching Excellence Awards, 2015.

- Nominated for Teaching Excellence Award at the 糖心视频 (鈥淢ost Enthusiastic鈥� and 鈥淢ost Supportive鈥� categories), 2014.

- Nominated for Teaching Excellence Award at the 糖心视频 (鈥淢ost Enthusiastic鈥� and 鈥淢ost Supportive鈥� categories), 2013.

Research Interests

Understanding phenomena at the molecular level is progressively gaining importance in Chemical Engineering, not only at the fundamental level, but also in the context of property predictions and material/process design. Our research group applies molecular modelling techniques, such as Monte Carlo and Molecular Dynamics, to understand systems that are important in chemical engineering applications, with the long-term goal of turning molecular simulation into a widely used industrial tool.

Specific topics under study include:

i) computational design of new nanoporous materials for adsorptive separations, using a multiscale approach from the quantum to the mesoscale level, and based on detailed knowledge of the relationships between synthesis conditions, material properties and performance;

ii) developing new models for adsorption in nanoporous materials, including crystalline materials (e.g., zeolites), amorphous materials (e.g., activated carbons) and hybrid organic-inorganic materials (e.g., metal-organic frameworks or mesoporous organosilicas);

iii) understanding how molecules self-assemble in solution to yield supra-molecular aggregates like micelles and liquid crystals;

iv) gaining an in-depth understanding of interfaces between two fluids (gas-liquid or liquid-liquid), with particular application to ionic liquids;

v) developing new methods and molecular models for calculating the solubility of complex molecules, including pharmaceuticals and pollutants.

Accepting PhD Student Applications in the following topics:

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Professional Activities

Editorial board member

2015

Keynote/plenary speaker

9/2012

Member

1/10/2012

Member

23/4/2012

Member

15/5/2014

Advisor

5/2013

Projects

Jorge, Miguel (Principal Investigator) Centi, Alessia (Researcher) Ferreiro-Rangel, Carlos Augusto (Researcher)

"Nanoporous materials, like zeolites or activated carbon, are used in a wide range of applications, from gas separations in the petrochemical industry, to air or water purification, to medical uses like controlled drug delivery. Indeed, the market for nanoporous materials is estimated at ~拢1.5 billion, and set to rise to ~拢1.8 billion in 2017. Despite their tremendous potential, further developments are limited by our lack of fundamental understanding and control over their synthesis processes, with most discoveries arising from the application of exhaustive searches or heuristic approaches. It is clearly necessary to change this paradigm to enable targeted design of these materials, and computational models are ideally suited for this purpose. Computational design of nanoporous materials would allow us to save time and money by reducing the number of necessary experiments in the path to material discovery, and, more importantly, would enable us to tune the properties of a new material for a specific target application (for example, maximising the affinity of the material towards a given pollutant present in an industrial effluent). The main aim of this research is to develop a multiscale modelling strategy that can describe the entire synthesis process of a nanoporous material, from the precursor solution to the final porous solid. We will use periodic mesoporous silicas (PMS) as a prototype system, because they have been widely studied experimentally, they are made using a templated synthesis process (the structure of the solid is determined by silica/surfactant liquid crystals), and their final structure is particularly amenable to tuning by changing the synthesis conditions.

We will build upon previous groundbreaking research in the PI's group to establish a hierarchy of models of decreasing degree of complexity (and thus increasing computational efficiency), ranging from the quantum-mechanical level, to the classical atomistic level, to the mesoscale level. Ler-level models will be validated against higher-level models and experimental data, maintaining the necessary accuracy while expanding the accessible range of length and time scales. The idea is that using the final model we will be able to generate a complete virtual model of a PMS material based only on knowledge of the initial synthesis conditions - essentially mimicking an actual experiment on the computer. Crucially, this goal relies on developing a model that can cope with chemical reactions of silica in these complex environments, which in itself will constitute a major innovation in the field of computational material science."

12-Jan-2014 - 11-Jan-2015

Jorge, Miguel (Principal Investigator) Campbell, Christopher (Researcher)

01-Jan-2014 - 31-Jan-2018

Jorge, Miguel (Principal Investigator) Milne, Andrew (Researcher)

01-Jan-2015 - 31-Jan-2019

Jorge, Miguel (Principal Investigator) Fletcher, Ashleigh (Co-investigator) Sefcik, Jan (Co-investigator) Asif, Khadija (Research Co-investigator)

01-Jan-2023 - 01-Jan-2027

Fletcher, Ashleigh (Principal Investigator) Jorge, Miguel (Co-investigator) Abusam, Razan (Research Co-investigator)

01-Jan-2023 - 01-Jan-2027

Jorge, Miguel (Principal Investigator) Fletcher, Ashleigh (Co-investigator)

01-Jan-2023 - 30-Jan-2027