Department of Chemical Engineering

Dr Carmelo Herdes



 Herdes_Carmelo_MyPhoto for web site

Contact details

Room: Wessex House 7.19
Tel: 01225 385857

Carmelo is a member of academic staff.  His research is framed in the general area of statistical thermodynamics and molecular simulation (i.e. Monte Carlo and molecular dynamics) of materials and complex fluids (e.g. asphaltenes, polymers, surfactants.) adsorption and interfacial phenomena (activated carbons, nanotubes, colloids) from the atomistic to the coarse-grained level.


Dr Carmelo Herdes was appointed Lecturer in the Department of Chemical Engineering in November 2015. He teaches Thermodynamics and, the Aspen Plus component of the Design and Safety units for second year students. He is a member of CASE, the Centre for Advanced Separations Engineering, Unit Convenor of Design and Safety and the Information Services Co-ordinator (ISC) in the Department (This incorporates liaison with the Engineering Faculty Librarian and with Computing Services in the Faculty).

Related posts:

Associate Member of the IChemE

Associate Member of the AIChE.

Supporting external links

Career achievements

07/12-10/15    Research Associate / Teaching Assistant, Department of Chemical Engineering, Imperial College London, London, UK.

01/09-02/12    Research Fellow, Evora Chemistry Center, Evora University, Evora, Portugal.

01/07-12/08    Postdoctoral Research Assistant, Institute for Materials and Processes, The University of Edinburgh, Edinburgh, UK.

03/02-09/02    Teaching Assistant, Physical Chemistry Laboratory. Engineering Faculty, Catholic Andres Bello University, Caracas, Venezuela.

02/00-02/02    Process Enginee, INELECTRA Venezuela, S.A. Maturin/Caracas, Venezuela.

01/99-01/00    Research and Teaching Assistant, Thermodynamic and Mass Transfer Department, Simon Bolivar University, Caracas, Venezuela.


2004-2007 Ph. D. (Cum Laude)
                     Institute of Materials Sciences of Barcelona (ICMAB) - The Spanish National Research Council (CSIC), Autonomous University of Barcelona, Barcelona, Spain
                     Thesis title: Rational Design of Adsorbent Materials by Molecular Simulation and Experimental Techniques

2002-2004 MAS/DEA. Advanced Research Sufficiency Degree
                     Postgraduate studies in Processes and Chemical Engineering
                     Rovira i Virgili University, Tarragona, Spain.

1999-2002 M. Sc. in Chemical Engineering (with honours)
                     Simon Bolivar University, Caracas, Venezuela.
                     Thesis title: Simulation of Asphaltenic Systems: using simplified molecular models

1993-1998 Chemical Engineer
                     Simon Bolivar University, Caracas, Venezuela.


Computational chemistry is an extremely important and rapidly growing area of research, giving us an ever-increasing ability to engineer and predict the physical properties of matter. Within this field, molecular simulation is nowadays a must-have in the toolbox for the design and prediction of the properties of materials and chemicals, helping to narrow the range of possible materials properties given a market/customer requirement. In recent years we have had dramatic increases in the power and availability of high-performance computers, and at the same time, more general simulation methods with the ability to integrate quantum mechanical calculations, atomistic simulations, mesoscale and continuum approaches. The combination of these factors, the “integrated software tools”, gives us an unprecedented ability to accurately estimate the properties of complex materials and fluids, as well as to aid in the interpretation of experimental results. I use theory and computer simulation methods for a main goal: carrying out computer-based discovery and design of new materials and chemicals with industrial relevance. My two current lines of research are:

  • Towards the fundamental understanding of nano-confined complex fluids: a molecular modelling approach
  • The design of enantiopure molecularly imprinted catalyst (EMIC): from a molecular simulation framework to avoid chiral separations.


PhD Supervision

Carmelo is available to supervise PhD research degree projects.


  • CE20090 Thermodynamics
  • CE20165 Design and Safety 



Herdes, C., Ervik, Å., Mejía, A. and Müller, E. A., 2017. Prediction of the water/oil interfacial tension from molecular simulations using the coarse-grained SAFT-γ Mie force field. Fluid Phase Equilibria

Barreda, D., Pérez-Mas, A. M., Silvestre-Albero, A., Casco, M. E., Rudić, S., Herdes, C., Müller, E. A., Blanco, C., Santamaria, R., Silvestre-Albero, J. and Rodríguez-Reinoso, F., 2017. Unusual flexibility of mesophase pitch-derived carbon materials:an approach to the synthesis of graphene. Carbon, 115, pp. 539-545.

Ervik, Å., Lysgaard, M. O., Herdes, C., Jiménez-Serratos, G., Müller, E. A., Munkejord, S. T. and Müller, B., 2016. A multiscale method for simulating fluid interfaces covered with large molecules such as asphaltenes. Journal of Computational Physics, 327, pp. 576-611.

Herdes, C., Forte, E., Jackson, G. and Muller, E., 2016. Predicting the adsorption of n-perfluorohexane in BAM P109 standard activated carbon by molecular simulation using SAFT-gamma Mie coarse-grained force fields. Adsorption Science & Technology, 34 (1), pp. 64-78.

Herdes, C., Totton, T. S. and Müller, E. A., 2015. Coarse grained force field for the molecular simulation of natural gases and condensates. Fluid Phase Equilibria, 406, pp. 91-100.

Herdes, C., Santiso, E. E., James, C., Eastoe, J. and Müller, E. A., 2015. Modelling the interfacial behaviour of dilute light-switching surfactant solutions. Journal of Colloid and Interface Science, 445, pp. 16-23.

Mejía, A., Herdes, C. and Müller, E. A., 2014. Force fields for coarse-grained molecular simulations from a corresponding states correlation. Industrial & Engineering Chemistry Research, 53 (10), pp. 4131-4141.

Herdes, C., Prosenjak, C., Román, S. and Müller, E. A., 2013. Fundamental studies of methyl iodide adsorption in DABCO impregnated activated carbons. Langmuir, 29 (23), pp. 6849-6855.

Herdes, C., Ribeiro Carrott, M. M. L., Russo, P. A. and Carrott, P. J. M., 2011. Volatile organic compound adsorption on a nonporous silica surface:how do different probe molecules sense the same surface? Langmuir, 27 (24), pp. 14940-14946.

Dourado, E. M. A., Herdes, C., Van Tassel, P. R. and Sarkisov, L., 2011. Molecular recognition effects in atomistic models of imprinted polymers. International Journal of Molecular Sciences, 12 (8), pp. 4781-4804.

Herdes Moreno, C., Ferreiro-Rangel, C. A. and Düren, T., 2011. Predicting neopentane isosteric enthalpy of adsorption at zero coverage in MCM-41. Langmuir, 27 (11), pp. 6738-6743.

Herdes, C., Russo, P. A., Manuela, M., Carrott, L. R. and Carrott, P. J. M., 2011. Nitrogen adsorption studies on non-porous silica:the annealing effect over surface non-bridging oxygen atoms. Adsorption Science & Technology, 29 (4), pp. 357-364.

Herdes, C. and Sarkisov, L., 2009. Computer simulation of volatile organic compound adsorption in atomistic models of molecularly imprinted polymers. Langmuir, 25 (9), pp. 5352-5359.

Herdes, C., Valente, A., Lin, Z., Rocha, J., Coutinho, J. A. P., Medina, F. and Vega, L. F., 2007. Selective adsorption of volatile organic compounds in micropore aluminum methylphosphonate-α:a combined molecular simulation-experimental approach. Langmuir, 23 (13), pp. 7299-7305.

Herdes, C., Lin, Z., Valente, A., Coutinho, J. A. P. and Vega, L. F., 2006. Nitrogen and water adsorption in aluminum methylphosphonate α:a molecular simulation study. Langmuir, 22 (7), pp. 3097-3104.

Aguilera-Mercado, B., Herdes, C., Murgich, J. and Müller, E. A., 2006. Mesoscopic simulation of aggregation of asphaltene and resin molecules in crude oils. Energy and Fuels, 20 (1), pp. 327-338.

Sánchez-Montero, M. J., Herdes, C., Salvador, F. and Vega, L. F., 2005. New insights into the adsorption isotherm interpretation by a coupled molecular simulation - experimental procedure. Applied Surface Science, 252 (3), pp. 519-528.

Herdes, C., Santos, M. A., Abelló, S., Medina, F. and Vega, L. F., 2005. Search for a reliable methodology for PSD determination based on a combined molecular simulation-regularization-experimental approach:The case of PHTS materials. Applied Surface Science, 252 (3), pp. 538-547.

Herdes, C., Santos, M. A., Medina, F. and Vega, L. F., 2005. Pore size distribution analysis of selected hexagonal mesoporous silicas by grand canonical Monte Carlo simulations. Langmuir, 21 (19), pp. 8733-8742.

Vaga, L. F., Pàmies, J. C., Llovell, F., Herdes, C., Duque, D. and Marcos, R. M., 2005. A molecular-based equation of state for process engineering. Computer Aided Chemical Engineering, 20, pp. 505-510.

Herdes, C., Pàmies, J. C., Marcos, R. M. and Vega, L. F., 2004. Thermodynamic properties and aggregate formation of surfactant-like molecules from theory and simulation. Journal of Chemical Physics, 120 (20), pp. 9822-9830.

Conference or Workshop Items

Lobanova, O., Herdes, C., Jackson, G. and Müller, E. A., 2013. Development of a coarse-grained force field for aqueous non-ionic surfactant systems using a molecular based equation of state. In: Engineering Sciences and Fundamentals 2013 - Core Programming Area at the 2013 AIChE Annual Meeting: Global Challenges for Engineering a Sustainable Future, 2013-11-03 - 2013-11-08. AIChE, pp. 1133-1135.

Kroon, M. C., Herdes, C. and Vega, L. F., 2008. Molecular simulation of selective paraffin adsorption from olefin/paraffin mixtures by aluminum methylphosphonate-a. In: 2008 AIChE Annual Meeting, AIChE 100, 2008-11-16 - 2008-11-21.

Vega, L. F., Herdes, C., Valente, A., Lin, Z., Rocha, J. and Coutinho, J. A. P., 2007. A new material for the selective olefin/paraffin separation by adsorption. In: 2007 AIChE Annual Meeting, 2007-11-04 - 2007-11-09.

Herdes, C., Santos, M. A., Medina, F. and Vega, L. F., 2006. Precise characterization of selected silica-based materials from grand canonical Monte Carlo simulations. In: 3rd International Materials Symposium and 12th Portuguese Materials Society Meeting 2005, 2005-03-20 - 2005-03-23. (Materials Science Forum; 514-516/PART 2)

This list was generated on Sat Oct 21 19:29:11 2017 IST.