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Research Output

  • 29 Article
  • 4 Conference contribution
Article

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 journalArticle

3 Citations (Scopus)

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. 576-611

Research output: Contribution to journalArticle

Open Access
File
7 Citations (Scopus)
119 Downloads (Pure)

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 journalArticle

Open Access
56 Citations (Scopus)

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 journalArticle

Open Access
12 Citations (Scopus)

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 journalArticle

50 Citations (Scopus)

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 journalArticle

Open Access
File
1 Citation (Scopus)
28 Downloads (Pure)

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 journalArticle

67 Citations (Scopus)

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 journalArticle

4 Citations (Scopus)

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 journalArticle

Open Access
File
17 Citations (Scopus)
36 Downloads (Pure)

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 journalArticle

70 Citations (Scopus)

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 journalArticle

22 Citations (Scopus)

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 journalArticle

Open Access
14 Citations (Scopus)

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. 7395-7402

Research output: Contribution to journalArticle

4 Citations (Scopus)

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 journalArticle

16 Citations (Scopus)

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 journalArticle

2 Citations (Scopus)

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 journalArticle

11 Citations (Scopus)

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 journalArticle

16 Citations (Scopus)

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 journalArticle

6 Citations (Scopus)
Open Access
File
5 Citations (Scopus)
61 Downloads (Pure)

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 journalArticle

Open Access
File
12 Citations (Scopus)
115 Downloads (Pure)

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 journalArticle

8 Citations (Scopus)

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 journalArticle

17 Citations (Scopus)
Open Access
3 Citations (Scopus)

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 journalArticle

7 Citations (Scopus)

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 journalArticle

Open Access
3 Citations (Scopus)

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 journalArticle

Open Access
File
1 Citation (Scopus)
23 Downloads (Pure)

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 journalArticle

Open Access
File
20 Citations (Scopus)
111 Downloads (Pure)

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 journalArticle

3 Citations (Scopus)
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 proceedingConference contribution

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 proceedingConference contribution

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 proceedingConference contribution

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 proceedingConference contribution

2 Citations (Scopus)