Research Output per year
Research Output 2004 2019
N-Doped Fe@CNT for Combined RWGS/FT CO 2 Hydrogenation
Williamson, D. L., Herdes, C., Torrente-Murciano, L., Jones, M. D. & Mattia, D., 1 Apr 2019, In : ACS Sustainable Chemistry and Engineering. 7, 7, p. 7395-7402Research output: Contribution to journal › Article
Combined experimental, theoretical and molecular simulation approach for the description of the fluid phase behavior of hydrocarbon mixtures within shale rocks
Herdes, C., Petit, C., Mejía, A. & Müller, E. A., 17 May 2018, In : Energy & Fuels. 32, 5, p. 5750-5762 13 p.Research output: Contribution to journal › Article
Crystallization processes in bi-component thin film depositions: towards a realistic Kinetic Monte-Carlo simulation
Martínez-Martínez, D., Herdes, C. & Vega, L. F., 15 Jun 2018, In : Surface & Coatings Technology. 343, p. 38-48 11 p.Research output: Contribution to journal › Article
Prediction of the water/oil interfacial tension from molecular simulations using the coarse-grained SAFT-γ Mie force field
Herdes, C., Ervik, Å., Mejía, A. & Müller, E. A., 25 Nov 2018, In : Fluid Phase Equilibria. 476, Part A, p. 9-15 7 p.Research output: Contribution to journal › Article
The Porogen Effect on the Complexation Step of Trinitrotoluene-Methacrylic Acid: Towards Efficient Imprinted Polymer Sensors
Bird, L. & Herdes, C., 1 Feb 2018, In : Molecular Systems Design & Engineering. 3, 1, p. 89-95 7 p.Research output: Contribution to journal › Article
Towards sustainable micro-pollutants’ removal from wastewaters: caffeine solubility, self-diffusion and adsorption studies from aqueous solutions into hydrochars
Román, S., Ledesma, B., Álvarez, A. & Herdes, C., 18 Aug 2018, In : Molecular Physics. 116, 15-16, p. 2129-2141 13 p.Research output: Contribution to journal › Article
Group-contribution coarse-grained molecular simulations of polystyrene melts and polystyrene solutions in alkanes using the SAFT-γ force field
Jiménez-Serratos, G., Herdes, C., Haslam, A. J., Jackson, G. & Müller, E. A., 27 Jun 2017, In : Macromolecules. 50, 12, p. 4840-4853 42 p., ma-2016-02072v.Research output: Contribution to journal › Article
Unusual flexibility of mesophase pitch-derived carbon materials: an approach to the synthesis of graphene
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. & Rodríguez-Reinoso, F., 1 May 2017, In : Carbon. 115, p. 539-545 7 p.Research output: Contribution to journal › Article
A multiscale method for simulating fluid interfaces covered with large molecules such as asphaltenes
Ervik, Å., Lysgaard, M. O., Herdes, C., Jiménez-Serratos, G., Müller, E. A., Munkejord, S. T. & Müller, B., 15 Dec 2016, In : Journal of Computational Physics. 327, p. 576-611Research output: Contribution to journal › Article
Predicting the adsorption of n-perfluorohexane in BAM P109 standard activated carbon by molecular simulation using SAFT-gamma Mie coarse-grained force fields
Herdes, C., Forte, E., Jackson, G. & Muller, EA., 21 Mar 2016, In : Adsorption Science & Technology. 34, 1, p. 64-78Research output: Contribution to journal › Article
Towards EMIC rational design: setting the molecular simulation toolbox for enantiopure molecularly imprinted catalysts
Jalink, T., Farrand, T. & Herdes, C., 25 Oct 2016, In : Chemistry Central Journal. 10, 1, 66.Research output: Contribution to journal › Article
Coarse grained force field for the molecular simulation of natural gases and condensates
Herdes, C., Totton, T. S. & Müller, E. A., 25 Nov 2015, In : Fluid Phase Equilibria. 406, p. 91-100 10 p.Research output: Contribution to journal › Article
Modelling the interfacial behaviour of dilute light-switching surfactant solutions
Herdes, C., Santiso, E. E., James, C., Eastoe, J. & Müller, E. A., 1 May 2015, In : Journal of Colloid and Interface Science. 445, p. 16-23 8 p.Research output: Contribution to journal › Article
Force fields for coarse-grained molecular simulations from a corresponding states correlation
Mejía, A., Herdes, C. & Müller, E. A., 12 Mar 2014, In : Industrial & Engineering Chemistry Research. 53, 10, p. 4131-4141 11 p.Research output: Contribution to journal › Article
Development of a coarse-grained force field for aqueous non-ionic surfactant systems using a molecular based equation of state
Lobanova, O., Herdes, C., Jackson, G. & Müller, E. A., 2013, Engineering Sciences and Fundamentals 2013 - Core Programming Area at the 2013 AIChE Annual Meeting: Global Challenges for Engineering a Sustainable Future. Curran Associates, Inc., Vol. 2. p. 1133-1135 3 p.Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
Fundamental studies of methyl iodide adsorption in DABCO impregnated activated carbons
Herdes, C., Prosenjak, C., Román, S. & Müller, E. A., 11 Jun 2013, In : Langmuir. 29, 23, p. 6849-6855 7 p.Research output: Contribution to journal › Article
Molecular recognition effects in atomistic models of imprinted polymers
Dourado, E. M. A., Herdes, C., Van Tassel, P. R. & Sarkisov, L., Aug 2011, In : International Journal of Molecular Sciences. 12, 8, p. 4781-4804 24 p.Research output: Contribution to journal › Article
Nitrogen adsorption studies on non-porous silica: the annealing effect over surface non-bridging oxygen atoms
Herdes, C., Russo, P. A., Manuela, M., Carrott, L. R. & Carrott, P. J. M., 1 May 2011, In : Adsorption Science & Technology. 29, 4, p. 357-364 8 p.Research output: Contribution to journal › Article
Predicting neopentane isosteric enthalpy of adsorption at zero coverage in MCM-41
Herdes Moreno, C., Ferreiro-Rangel, C. A. & Düren, T., 7 Jun 2011, In : Langmuir. 27, 11, p. 6738-6743 6 p.Research output: Contribution to journal › Article
Volatile organic compound adsorption on a nonporous silica surface: how do different probe molecules sense the same surface?
Herdes, C., Ribeiro Carrott, M. M. L., Russo, P. A. & Carrott, P. J. M., 20 Dec 2011, In : Langmuir. 27, 24, p. 14940-14946 7 p.Research output: Contribution to journal › Article
Computer simulation of volatile organic compound adsorption in atomistic models of molecularly imprinted polymers
Herdes, C. & Sarkisov, L., 5 May 2009, In : Langmuir. 25, 9, p. 5352-5359 8 p.Research output: Contribution to journal › Article
Molecular simulation of selective paraffin adsorption from olefin/paraffin mixtures by aluminum methylphosphonate-a
Kroon, M. C., Herdes, C. & Vega, L. F., 2008, Conference Proceedings of AIChE Annual Meeting, 2008. New York, U. S. A.Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
A new material for the selective olefin/paraffin separation by adsorption
Vega, L. F., Herdes, C., Valente, A., Lin, Z., Rocha, J. & Coutinho, J. A. P., 2007, 2007 AIChE Annual Meeting.Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
Selective adsorption of volatile organic compounds in micropore aluminum methylphosphonate-α: a combined molecular simulation-experimental approach
Herdes, C., Valente, A., Lin, Z., Rocha, J., Coutinho, J. A. P., Medina, F. & Vega, L. F., 19 Jun 2007, In : Langmuir. 23, 13, p. 7299-7305 7 p.Research output: Contribution to journal › Article
Mesoscopic simulation of aggregation of asphaltene and resin molecules in crude oils
Aguilera-Mercado, B., Herdes, C., Murgich, J. & Müller, E. A., Jan 2006, In : Energy and Fuels. 20, 1, p. 327-338 12 p.Research output: Contribution to journal › Article
Nitrogen and water adsorption in aluminum methylphosphonate α: a molecular simulation study
Herdes, C., Lin, Z., Valente, A., Coutinho, J. A. P. & Vega, L. F., 28 Mar 2006, In : Langmuir. 22, 7, p. 3097-3104 8 p.Research output: Contribution to journal › Article
Precise characterization of selected silica-based materials from grand canonical Monte Carlo simulations
Herdes, C., Santos, M. A., Medina, F. & Vega, L. F., 2006, Materials Science Forum. PART 2 ed. Vol. 514-516. p. 1396-1400 5 p. (Materials Science Forum; vol. 514-516, no. PART 2).Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
A molecular-based equation of state for process engineering
Vaga, L. F., Pàmies, J. C., Llovell, F., Herdes, C., Duque, D. & Marcos, R. M., 2005, In : Computer Aided Chemical Engineering. 20, p. 505-510 6 p.Research output: Contribution to journal › Article
New insights into the adsorption isotherm interpretation by a coupled molecular simulation - experimental procedure
Sánchez-Montero, M. J., Herdes, C., Salvador, F. & Vega, L. F., 31 Oct 2005, In : Applied Surface Science. 252, 3, p. 519-528 10 p.Research output: Contribution to journal › Article
Pore size distribution analysis of selected hexagonal mesoporous silicas by grand canonical Monte Carlo simulations
Herdes, C., Santos, M. A., Medina, F. & Vega, L. F., 13 Sep 2005, In : Langmuir. 21, 19, p. 8733-8742 10 p.Research output: Contribution to journal › Article
Search for a reliable methodology for PSD determination based on a combined molecular simulation-regularization-experimental approach: The case of PHTS materials
Herdes, C., Santos, M. A., Abelló, S., Medina, F. & Vega, L. F., 31 Oct 2005, In : Applied Surface Science. 252, 3, p. 538-547 10 p.Research output: Contribution to journal › Article
Thermodynamic properties and aggregate formation of surfactant-like molecules from theory and simulation
Herdes, C., Pàmies, J. C., Marcos, R. M. & Vega, L. F., 22 May 2004, In : Journal of Chemical Physics. 120, 20, p. 9822-9830 9 p.Research output: Contribution to journal › Article