Publications

Understanding gas adsorption selectivity in IRMOF‐8 using molecular simulation

Pillai Renjith S, Pinto Moisés L, Pires João, Jorge Miguel, Gomes José R B

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

https://doi.org/10.1021/am506793b

Computational approaches to study adsorption in MOFs with unsaturated metal sites

Fischer Michael, Gomes Jose R B, Jorge Miguel

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

https://doi.org/10.1080/08927022.2013.829228

Modeling spontaneous formation of precursor nanoparticles in clear-solution zeolite synthesis

Jorge M, Auerbach S M, Monson P A

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

https://doi.org/10.1021/ja052402i

Molecular simulation of silica/surfactant self-assembly in the synthesis of periodic mesoporous silicas

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

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

https://doi.org/10.1021/ja075070l

Prediction of the n-hexane/water and 1-octanol/water partition coefficients for environmentally relevant compounds using molecular simulation

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

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

https://doi.org/10.1002/aic.12718

What does an ionic liquid surface really look like? Unprecedented details from molecular simulations

Hantal Gyoergy, Cordeiro M Natalia D S, Jorge Miguel

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

https://doi.org/10.1039/c1cp22639h

More publications

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 Best Teacher in Faculty – Engineering, Strathclyde Teaching Excellence Awards, 2019.

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

- Nominated for Teaching Excellence Award at the University of Strathclyde (“Most Enthusiastic” and “Most Supportive” categories), 2014.

- Nominated for Teaching Excellence Award at the University of Strathclyde (“Most Enthusiastic” and “Most Supportive” 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:

- Computational design of bio-inspired silica materials for carbon capture

- Predicting drug solubility in different solvents using molecular simulation and machine learning

- Adsorption of water-containing mixtures in Metal-Organic Framework materials

Professional Activities

Molecular Simulation (Journal)

Editorial board member

2015

European/Japanese Molecular Liquids Group Annual Meeting

Keynote/plenary speaker

9/2012

CHEMPOR – 12th International Chemical and Biological Engineering Conference

Keynote/plenary speaker

10/9/2014

International Consortium or Research Staff Associations (External organisation)

Member

1/10/2012

Voice of Researchers (External organisation)

Member

23/4/2012

1st Workshop on Computational Approaches to Materials Design

Keynote/plenary speaker

6/2015

More professional activities

Projects

Computational modelling and design of nanoporous silica materials

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 ~£1.5 billion, and set to rise to ~£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-Mar-2014 - 11-Sep-2015

Screening Metal-Organic Frameworks for Natural Gas Upgrading Using Molecular Simulation

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

01-Oct-2014 - 31-Mar-2018

Rational Design of Nanoporous Silica Materials Through Advanced Monte Carlo Modelling

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

01-Oct-2015 - 31-Mar-2019

DTP 2224 University of Strathclyde | MacPherson, Zoe

Jorge, Miguel (Principal Investigator) Lue, Leo (Co-investigator) MacPherson, Zoe (Research Co-investigator)

01-Oct-2023 - 01-Apr-2027

DTP 2224 University of Strathclyde | Abusam, Razan

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

01-Oct-2023 - 01-Apr-2027

Screening Porous Materials for Direct Air CO2 Capture Under Realistic Conditions

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

01-Oct-2023 - 30-Sep-2027

More projects