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Research Output 2004 2019

  • 28 Article
  • 4 Conference contribution
2019
1 Citation (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

2018
9 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
Phase behavior
Shale
Hydrocarbons
Nanopores
Rocks
1 Citation (Scopus)
20 Downloads (Pure)

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
Crystallization
crystallization
Thin films
Kinetics
kinetics
9 Citations (Scopus)
83 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
field theory (physics)
Surface tension
interfacial tension
Oils
oils
3 Citations (Scopus)
Open Access
Trinitrotoluene
Complexation
Polymers
Dimethyl sulfoxide
Acids
1 Citation (Scopus)
11 Downloads (Pure)

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
caffeine
Waste Water
Caffeine
Solubility
Adsorption
2017
15 Citations (Scopus)
22 Downloads (Pure)

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
Alkanes
Polystyrenes
Paraffins
Phase behavior
Toluene
18 Citations (Scopus)
81 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
2016
7 Citations (Scopus)
86 Downloads (Pure)

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
5 Citations (Scopus)
45 Downloads (Pure)
Open Access
File
2 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
Catalysts
Statistical mechanics
Pharmaceutical Preparations
Polymers
2015
54 Citations (Scopus)

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
natural gas
field theory (physics)
condensates
Natural gas
Fluids
20 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

Surface-Active Agents
Surface active agents
Surface tension
Bearings (structural)
Molecular modeling
2014
64 Citations (Scopus)

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

Fluids
Equations of state
Density of liquids
Chain length
Temperature
2013

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

3 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

octanes
activated carbon
Adsorption isotherms
Activated carbon
iodides
2011
14 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
Pyrazines
Molecular recognition
pyrazines
Polymers
pyrimidines
2 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

Silicon Dioxide
oxygen atoms
Nitrogen
Adsorption isotherms
Silica
6 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

neopentane
Multicarrier modulation
Enthalpy
enthalpy
Adsorption
3 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

Volatile Organic Compounds
volatile organic compounds
Volatile organic compounds
Silicon Dioxide
Silica
2009
50 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

Volatile Organic Compounds
volatile organic compounds
Volatile organic compounds
Polymers
computerized simulation
2008

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

2007

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

Vinyl Chloride
Ethyl Chloride
Alkenes
Paraffin
Adsorption
17 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

Volatile Organic Compounds
Ethyl Chloride
volatile organic compounds
Vinyl Chloride
Volatile organic compounds
2006
69 Citations (Scopus)

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

Petroleum
Agglomeration
Resins
Crude oil
Molecules
11 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

Nitrogen
aluminum
Aluminum
Adsorption
nitrogen
2 Citations (Scopus)

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

Silicon Dioxide
Silica
Pore size
Molecular modeling
Adsorption isotherms
2005
3 Citations (Scopus)

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

Process engineering
Equations of state
Statistical mechanics
Molecular modeling
Molecular structure
16 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

Adsorbates
Adsorption isotherms
Monolayers
Adsorbents
Adsorption
15 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

Adsorption isotherms
Silicon Dioxide
Pore size
Silica
silicon dioxide
8 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

Adsorption isotherms
Silicon Dioxide
Pore size
Silica
Adsorption
2004
7 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

Surface-Active Agents
Thermodynamic properties
thermodynamic properties
surfactants
Association reactions