Carmelo Herdes
Carmelo Herdes
Lecturer Chemical Engineering, University of Bath
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Force fields for coarse-grained molecular simulations from a corresponding states correlation
A Mejía, C Herdes, EA Müller
Industrial & Engineering Chemistry Research 53 (10), 4131-4141, 2014
Mesoscopic simulation of aggregation of asphaltene and resin molecules in crude oils
B Aguilera-Mercado, C Herdes, J Murgich, EA Müller
Energy & Fuels 20 (1), 327-338, 2006
Coarse grained force field for the molecular simulation of natural gases and condensates
C Herdes, TS Totton, EA Müller
Fluid Phase Equilibria 406, 91-100, 2015
On the calculation of solid-fluid contact angles from molecular dynamics
EE Santiso, C Herdes, EA Müller
Entropy 15 (9), 3734-3745, 2013
Computer simulation of volatile organic compound adsorption in atomistic models of molecularly imprinted polymers
C Herdes, L Sarkisov
Langmuir 25 (9), 5352-5359, 2009
Modelling the interfacial behaviour of dilute light-switching surfactant solutions
C Herdes, EE Santiso, C James, J Eastoe, EA Müller
Journal of colloid and interface science 445, 16-23, 2015
Combined experimental, theoretical, and molecular simulation approach for the description of the fluid-phase behavior of hydrocarbon mixtures within shale rocks
C Herdes, C Petit, A Mejía, EA Muller
Energy & fuels 32 (5), 5750-5762, 2018
Prediction of the water/oil interfacial tension from molecular simulations using the coarse-grained SAFT-γ Mie force field
C Herdes, Å Ervik, A Mejía, EA Müller
Fluid Phase Equilibria 476, 9-15, 2018
Selective adsorption of volatile organic compounds in micropore aluminum methylphosphonate-α: A combined molecular simulation− experimental approach
C Herdes, A Valente, Z Lin, J Rocha, JAP Coutinho, F Medina, LF Vega
Langmuir 23 (13), 7299-7305, 2007
N-Doped Fe@CNT for Combined RWGS/FT CO2 Hydrogenation
DL Williamson, C Herdes, L Torrente-Murciano, MD Jones, D Mattia
ACS Sustainable Chemistry & Engineering 7 (7), 7395-7402, 2019
Group contribution coarse-grained molecular simulations of polystyrene melts and polystyrene solutions in alkanes using the SAFT-γ force field
G Jiménez-Serratos, C Herdes, AJ Haslam, G Jackson, EA Müller
Macromolecules 50 (12), 4840-4853, 2017
Unusual flexibility of mesophase pitch-derived carbon materials: An approach to the synthesis of graphene
D Barreda, AM Pérez-Mas, A Silvestre-Albero, ME Casco, S Rudić, ...
Carbon 115, 539-545, 2017
Pore size distribution analysis of selected hexagonal mesoporous silicas by grand canonical Monte Carlo simulations
C Herdes, MA Santos, F Medina, LF Vega
Langmuir 21 (19), 8733-8742, 2005
Molecular recognition effects in atomistic models of imprinted polymers
EMA Dourado, C Herdes, PR Van Tassel, L Sarkisov
International journal of molecular sciences 12 (8), 4781-4804, 2011
New insights into the adsorption isotherm interpretation by a coupled molecular simulation—experimental procedure
MJ Sánchez-Montero, C Herdes, F Salvador, LF Vega
Applied surface science 252 (3), 519-528, 2005
Predicting the adsorption of n-perfluorohexane in BAM-P109 standard activated carbon by molecular simulation using SAFT-γ Mie coarse-grained force fields
C Herdes, E Forte, G Jackson, EA Müller
Adsorption Science & Technology 34 (1), 64-78, 2016
A multiscale method for simulating fluid interfaces covered with large molecules such as asphaltenes
Å Ervik, MO Lysgaard, C Herdes, G Jiménez-Serratos, EA Müller, ...
Journal of Computational Physics 327, 576-611, 2016
Nitrogen and water adsorption in aluminum methylphosphonate α: a molecular simulation study
C Herdes, Z Lin, A Valente, JAP Coutinho, LF Vega
Langmuir 22 (7), 3097-3104, 2006
The porogen effect on the complexation step of trinitrotoluene–methacrylic acid: towards efficient imprinted polymer sensors
L Bird, C Herdes
Molecular Systems Design & Engineering 3 (1), 89-95, 2018
Search for a reliable methodology for PSD determination based on a combined molecular simulation–regularization–experimental approach: The case of PHTS materials
C Herdes, MA Santos, S Abelló, F Medina, LF Vega
Applied surface science 252 (3), 538-547, 2005
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