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Willing to supervise PhD

The Computational Design of Nanostructured Biomimetic Catalysts

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Adsorption Chemical Compounds
Adsorption isotherms Chemical Compounds
adsorption Physics & Astronomy
Silicon Dioxide Chemical Compounds
Volatile Organic Compounds Chemical Compounds
Silica Engineering & Materials Science
Molecules Chemical Compounds
simulation Physics & Astronomy

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Projects 2018 2020

Research Output 2004 2018

  • 27 Article
  • 4 Conference contribution
3 Citations

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

Research output: Contribution to journalArticle

Open Access
Phase behavior
Shale
Hydrocarbons
Nanopores
Rocks

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

Crystallization
crystallization
Thin films
Kinetics
kinetics
Open Access
Trinitrotoluene
Complexation
Polymers
Dimethyl sulfoxide
Acids

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

caffeine
Waste Water
Caffeine
Solubility
Adsorption
3 Citations

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