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2016

Anisotropic parallel self-diffusion coefficients near the calcite surface: A molecular dynamics study

Franco, L. F. M., Castier, M. & Economou, I., 28 Aug 2016, In : Journal of Chemical Physics. 145, 8, 084702.

Research output: Contribution to journalArticle

25 Citations (Scopus)

Computer simulation of biodiesel production by hydro-esterification

Machado, G. D., de Souza, T. L., Aranda, D. A. G., Pessoa, F. L. P., Castier, M., Cabral, V. F. & Cardozo-Filho, L., 1 May 2016, In : Chemical Engineering and Processing: Process Intensification. 103, p. 37-45 9 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)

Diffusion in Homogeneous and in Inhomogeneous Media: A New Unified Approach

Mercier Franco, L. F., Castier, M. & Economou, I., 8 Nov 2016, In : Journal of Chemical Theory and Computation. 12, 11, p. 5247-5255 9 p.

Research output: Contribution to journalArticle

11 Citations (Scopus)

Effect of side streams on supersonic gas separations

Castier, M., 1 Sep 2016, In : Journal of Natural Gas Science and Engineering. 35, p. 299-308 10 p.

Research output: Contribution to journalArticle

10 Citations (Scopus)

Experimental and DFT Approach on the Determination of Natural Gas Hydrate Equilibrium with the Use of Excess N2 and Choline Chloride Ionic Liquid as an Inhibitor

Tariq, M., Atilhan, M., Khraisheh, M., Othman, E., Castier, M., García, G., Aparicio, S. & Tohidi, B., 21 Apr 2016, In : Energy and Fuels. 30, 4, p. 2821-2832 12 p.

Research output: Contribution to journalArticle

16 Citations (Scopus)

Extending an equation of state to confined fluids with basis on molecular simulations

Barbosa, G. D., Travalloni, L., Castier, M. & Tavares, F. W., 22 Oct 2016, In : Chemical Engineering Science. 153, p. 212-220 9 p.

Research output: Contribution to journalArticle

12 Citations (Scopus)

Flash calculations with specified entropy and stagnation enthalpy

Castier, M., Kanes, R. & Vechot, L., 25 Jan 2016, In : Fluid Phase Equilibria. 408, p. 196-204 9 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)

Phase equilibrium with external fields: Application to confined fluids

Dawass, N., D'Lima, M. L., Economou, I. & Castier, M., 11 Aug 2016, In : Journal of Chemical and Engineering Data. 61, 8, p. 2873-2885 13 p.

Research output: Contribution to journalArticle

7 Citations (Scopus)

Simulation of venting and leaks from pressure vessels

Kanes, R., Basha, A., Vechot, L. & Castier, M., 1 Mar 2016, In : Journal of Loss Prevention in the Process Industries. 40, p. 563-577 15 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)

Volumetric properties of binary aqueous solutions of protic ionic liquids based on bis (2-hydroxyethyl) ammonium

Santos, D., Lourenço, É., Santos, M. F. C., Franceschi, E., Dariva, C., Barison, A., Zuber, A., Castier, M. & Mattedi, S., 1 Oct 2016, In : Journal of Molecular Liquids. 222, p. 867-872 6 p.

Research output: Contribution to journalArticle

8 Citations (Scopus)

ZIF-67 Framework: A Promising New Candidate for Propylene/Propane Separation. Experimental Data and Molecular Simulations

Krokidas, P., Castier, M., Moncho Escriva, S., Sredojevic, D. N., Brothers, E., Kwon, H. T., Jeong, H. K., Lee, J. S. & Economou, I., 5 May 2016, In : Journal of Physical Chemistry C. 120, 15, p. 8116-8124 9 p.

Research output: Contribution to journalArticle

59 Citations (Scopus)
2015

Molecular Simulation Studies of the Diffusion of Methane, Ethane, Propane, and Propylene in ZIF-8

Krokidas, P., Castier, M., Moncho Escriva, S., Brothers, E. & Economou, I., 9 Nov 2015, In : Journal of Physical Chemistry C. 119, 48, p. 27028-27037 10 p.

Research output: Contribution to journalArticle

47 Citations (Scopus)

Thermodynamic properties of nonaqueous single salt solutions using the Q-electrolattice equation of state

Zuber, A., Checoni, R. F. & Castier, M., 1 Jul 2015, In : Brazilian Journal of Chemical Engineering. 32, 3, p. 637-646 10 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)
2014

An empirical equation for the dielectric constant in aqueous and nonaqueous electrolyte mixtures

Zuber, A., Cardozo-Filho, L., Cabral, V. F., Checoni, R. F. & Castier, M., 25 Aug 2014, In : Fluid Phase Equilibria. 376, p. 116-123 8 p.

Research output: Contribution to journalArticle

10 Citations (Scopus)

Fitting equation of state parameters in parallel computers

Castier, M., Checoni, R. F. & Zuber, A., 1 Oct 2014, In : Brazilian Journal of Chemical Engineering. 31, 4, p. 993-1002 10 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)
20 Citations (Scopus)

Modeling and simulation of supersonic gas separations

Castier, M., May 2014, In : Journal of Natural Gas Science and Engineering. 18, p. 304-311 8 p.

Research output: Contribution to journalArticle

31 Citations (Scopus)

Modeling of pool spreading of LNG on land

Basha, O., Olewski, T., Véchot, L., Castier, M. & Mannan, S., Jul 2014, In : Journal of Loss Prevention in the Process Industries. 30, 1, p. 307-314 8 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)

Phase equilibrium of fluids confined in porous media from an extended Peng-Robinson equation of state

Travalloni, L., Castier, M. & Tavares, F. W., 25 Jan 2014, In : Fluid Phase Equilibria. 362, p. 335-341 7 p.

Research output: Contribution to journalArticle

71 Citations (Scopus)

Thermodynamic properties of aqueous solutions of single and multiple salts using the Q-electrolattice equation of state

Zuber, A., Checoni, R. F. & Castier, M., 25 Jan 2014, In : Fluid Phase Equilibria. 362, p. 268-280 13 p.

Research output: Contribution to journalArticle

10 Citations (Scopus)

Vapor-liquid equilibrium data for carbon dioxide + (R, S)-1,2- Isopropylidene glycerol (solketal) + oleic acid systems at high pressure

Zanette, A. F., Ferreira-Pinto, L., Giufrida, W. M., Zuber, A., Feirhmann, A. C., Castier, M., Cardozo-Filho, L. & Cabral, V. F., 8 May 2014, In : Journal of Chemical and Engineering Data. 59, 5, p. 1494-1498 5 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)
2013

Biodiesel production by esterification of hydrolyzed soybean oil with ethanol in reactive distillation columns: Simulation studies

Machado, G. D., Pessoa, F. L. P., Castier, M., Aranda, D. A. G., Cabral, V. F. & Cardozo-Filho, L., 10 Jul 2013, In : Industrial and Engineering Chemistry Research. 52, 27, p. 9461-9469 9 p.

Research output: Contribution to journalArticle

16 Citations (Scopus)

Experimental vapor-liquid equilibria for the systems {2-ethyl-1-hexanol + glycerol + CO2} and {2-methyl-2-propanol + glycerol + CO2}

Ferreira, M. O., Ferreira-Pinto, L., Souza, E. M. B. D., Castier, M., Voll, F. A. P., Cabral, V. F. & Cardozo-Filho, L., 12 Sep 2013, In : Journal of Chemical and Engineering Data. 58, 9, p. 2506-2512 7 p.

Research output: Contribution to journalArticle

7 Citations (Scopus)

Modelling of lng pool spreading on land with included vapour-liquid equilibrium and different boiling regimes

Basha, O., Liu, Y., Castier, M., Olewski, T., Vechot, L. & Mannan, S., 2013, In : Chemical Engineering Transactions. 31, p. 43-48 6 p.

Research output: Contribution to journalArticle

Propriétés thermophysiques des solutions aqueuses de sels 1:1 avec l'équation d'état de réseau pour électrolytes

Translated title of the contribution: Thermodynamic properties of 1:1 salt aqueous solutions with the electrolattice equation of stateZuber, A., Checoni, R. F., Mathew, R., Santos, J. P. L., Tavares, F. W. & Castier, M., 1 Mar 2013, In : Oil and Gas Science and Technology. 68, 2, p. 255-270 16 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)
2012

Pure saturated gases with predicted negative fundamental derivative of gas dynamics

Castier, M. & Cabral, V. F., 25 Nov 2012, In : Fluid Phase Equilibria. 334, p. 128-136 9 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Rigorous multiple utility targeting in heat exchanger networks

Castier, M., 1 Jul 2012, In : Energy Conversion and Management. 59, p. 74-85 12 p.

Research output: Contribution to journalArticle

11 Citations (Scopus)
2011

Saturation points of specified entropy

Castier, M., 15 Feb 2011, In : Fluid Phase Equilibria. 301, 1, p. 105-109 5 p.

Research output: Contribution to journalArticle

Simulation of carbon dioxide recovery from flue gases in aqueous 2-amino-2-methyl-1-propanol solutions

Al-Masabi, F. H. & Castier, M., 1 Nov 2011, In : International Journal of Greenhouse Gas Control. 5, 6, p. 1478-1488 11 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)

Thermodynamic speed of sound in multiphase systems

Castier, M., 25 Jul 2011, In : Fluid Phase Equilibria. 306, 2, p. 204-211 8 p.

Research output: Contribution to journalArticle

26 Citations (Scopus)

Vapor-liquid equilibrium calculations of aqueous and nonaqueous binary systems using the mattedi-tavares-castier equation of state

Santos, J. P. L., Tavares, F. W. & Castier, M., 5 Jan 2011, In : Industrial and Engineering Chemistry Research. 50, 1, p. 102-110 9 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)

XSEOS: An evolving tool for teaching chemical engineering thermodynamics

Castier, M. & Amer, M. M., 1 Apr 2011, In : Education for Chemical Engineers. 6, 2, p. e62-e70

Research output: Contribution to journalArticle

16 Citations (Scopus)
2010

A reliable procedure to predict salt precipitation in pure phases

Beltrão, P. S. O., Cardoso, M. J. E. M. & Castier, M., 1 Jan 2010, In : Brazilian Journal of Chemical Engineering. 27, 1, p. 195-208 14 p.

Research output: Contribution to journalArticle

Open Access
1 Citation (Scopus)

Critical behavior of pure confined fluids from an extension of the van der Waals equation of state

Travalloni, L., Castier, M., Tavares, F. W. & Sandler, S. I., 1 Dec 2010, In : Journal of Supercritical Fluids. 55, 2, p. 455-461 7 p.

Research output: Contribution to journalArticle

84 Citations (Scopus)

Dynamic simulation of fluids in vessels via entropy maximization

Castier, M., 25 Jan 2010, In : Journal of Industrial and Engineering Chemistry. 16, 1, p. 122-129 8 p.

Research output: Contribution to journalArticle

15 Citations (Scopus)

Thermodynamic modeling of confined fluids using an extension of the generalized van der Waals theory

Travalloni, L., Castier, M., Tavares, F. W. & Sandler, S. I., 15 May 2010, In : Chemical Engineering Science. 65, 10, p. 3088-3099 12 p.

Research output: Contribution to journalArticle

82 Citations (Scopus)

Vapor-liquid equilibrium calculations for refrigerant mixtures with the Mattedi-Tavares-Castier EOS

Santos, J. P. L., Tavares, F. W. & Castier, M., 1 Sep 2010, In : Fluid Phase Equilibria. 296, 2, p. 133-139 7 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)
2009

Solution of the isochoric-isoenergetic flash problem by direct entropy maximization

Castier, M., 15 Feb 2009, In : Fluid Phase Equilibria. 276, 1, p. 7-17 11 p.

Research output: Contribution to journalArticle

32 Citations (Scopus)
2008

Automatic generation of matlab functions using mathematica and thermath

Macedo, R. S., Alfradique, M. F. & Castier, M., 1 Jul 2008, In : Computing in Science and Engineering. 10, 4, p. 41-49 9 p., 4548203.

Research output: Contribution to journalArticle

1 Citation (Scopus)

Differential-algebraic approach to dynamic simulations of flash drums with rigorous evaluation of physical properties

Lima, E. R. A., Castier, M. & Biscaia, E. C., 22 Dec 2008, In : Oil and Gas Science and Technology. 63, 5, p. 677-686 10 p.

Research output: Contribution to journalArticle

17 Citations (Scopus)
2007

Adsorption equilibrium of light hydrocarbon mixtures by Monte Carlo simulation

Tavares, F. W., Cabral, V. F. & Castier, M., 1 Jan 2007, In : Brazilian Journal of Chemical Engineering. 24, 4, p. 597-610 14 p.

Research output: Contribution to journalArticle

Open Access
4 Citations (Scopus)

Calculation of phase equilibrium of natural gases with the Peng-Robinson and PC-SAFT equations of state

Alfradique, M. F. & Castier, M., 1 Sep 2007, In : Oil and Gas Science and Technology. 62, 5, p. 707-714 8 p.

Research output: Contribution to journalArticle

19 Citations (Scopus)

Computational quantum mechanics: An underutilized tool in thermodynamics

Sandler, S. I. & Castier, M., Aug 2007, In : Pure and Applied Chemistry. 79, 8, p. 1345-1359 15 p.

Research output: Contribution to journalArticle

12 Citations (Scopus)

Critical points of hydrocarbon mixtures with the Peng-Robinson, SAFT, and PC-SAFT equations of state

Alfradique, M. F. & Castier, M., 15 Aug 2007, In : Fluid Phase Equilibria. 257, 1, p. 78-101 24 p.

Research output: Contribution to journalArticle

24 Citations (Scopus)

Dynamic simulation of flash drums using rigorous physical property calculations

Gonçalves, F. M., Castier, M. & Araújo, O. Q. F., 1 Jan 2007, In : Brazilian Journal of Chemical Engineering. 24, 2, p. 277-286 10 p.

Research output: Contribution to journalArticle

Open Access
13 Citations (Scopus)

Evaluation of mixing and combining rules for asymmetric Lennard-Jones chain mixtures: Effect of segment diameter, energy interaction, and chain length

Reis, R. A., Paredes, M. L. L., Castier, M. & Tavares, F. W., 1 Oct 2007, In : Fluid Phase Equilibria. 259, 1 SPEC. ISS., p. 123-134 12 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Pinch analysis revisited: New rules for utility targeting

Castier, M., 1 Jun 2007, In : Applied Thermal Engineering. 27, 8-9, p. 1653-1656 4 p.

Research output: Contribution to journalArticle

14 Citations (Scopus)

Polymerization of 1-hexene using α-diimine nickel catalysts: Stochastic simulation of branch distribution

Santos, J. P. L., Castier, M. & Melo, P. A., 10 Aug 2007, In : Polymer. 48, 17, p. 5152-5160 9 p.

Research output: Contribution to journalArticle

8 Citations (Scopus)
2006

Closed vessel experiment modelling and ballistic parameter estimation of gun propellants for lifetime prediction

Rodrigues, R. L. B., Castier, M. & Peixoto, F. C., 1 Oct 2006, In : Latin American Applied Research. 36, 4, p. 229-233 5 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)

Critical points of adsorbed phases using a 2D lattice gas equation of state

Alfradique, M. F., Ndiaye, P. M. & Castier, M., 5 Jun 2006, In : Fluid Phase Equilibria. 244, 1, p. 2-10 9 p.

Research output: Contribution to journalArticle