If you made any changes in Pure these will be visible here soon.

Research Output

  • 29 Article
  • 4 Conference contribution
Filter
Article
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. 7395-7402

Research output: Contribution to journalArticle

4 Citations (Scopus)
2018

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)

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)

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)
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)
2017

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)

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)
2016

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

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)
2015

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)

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)
2014

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)
2013

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)
2011

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)

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)

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)

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)
2009

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)
2007

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)
2006

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)

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)
2005

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)

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)

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)

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)
2004

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)