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Research Output

2020

A model-based solvent selection and design framework for organic coating formulations

Jhamb, S. V., Liang, X., Dam-Johansen, K. & Kontogeorgis, G. M., 2020, In : Progress in Organic Coatings. 140, 9 p., 105471.

Research output: Contribution to journalJournal articleResearchpeer-review

A new study of associating inhomogeneous fluids with classical density functional theory

Camacho Vergara, E. L., Kontogeorgis, G. M. & Liang, X., 2020, (Accepted/In press) In : Molecular Physics.

Research output: Contribution to journalJournal articleResearchpeer-review

A review of computer-aided design of paints and coatings

Jhamb, S., Enekvist, M., Liang, X., Zhang, X., Dam-Johansen, K. & Kontogeorgis, G. M., 2020, In : Current Opinion in Chemical Engineering. 27, p. 107-120

Research output: Contribution to journalJournal articleResearchpeer-review

Computerbaseret design af organiske coatings

Jhamb, S., Liang, X., Dam-Johansen, K. & Kontogeorgis, G. M., 2020, In : Dansk Kemi. 101, 1, p. 12-14

Research output: Contribution to journalJournal articleCommunication

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27 Downloads (Pure)

Equations of state in three centuries. Are we closer to arriving to a single model for all applications?

Kontogeorgis, G. M., Liang, X., Arya, A. & Tsivintzelis, I., 2020, In : Chemical Engineering Science: X. 7, 20 p., 100060.

Research output: Contribution to journalJournal articleResearchpeer-review

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28 Downloads (Pure)

Structure Optimization of Tailored Ionic Liquids and Process Simulation for Shale Gas Separation

Liu, X., Chen, Y., Zeng, S., Zhang, X., Zhang, S., Liang, X., Gani, R. & Kontogeorgis, G. M., 2020, In : AIChE Journal. 66, 2, e16794.

Research output: Contribution to journalJournal articleResearchpeer-review

The Effect of Concentration of Lithium Salt on the Structural and Transport Properties of Ionic Liquid-Based Electrolytes

Tong, J., Wu, S., von Solms, N., Liang, X., Huo, F., Zhou, Q., He, H. & Zhang, S., 2020, In : Frontiers in Chemistry. 7, 10 p., 945.

Research output: Contribution to journalJournal articleResearchpeer-review

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29 Downloads (Pure)
2019

A generic solvent selection methodology for the model-based design of a coating formulation

Jhamb, S., Liang, X., Dam-Johansen, K. & Kontogeorgis, G. M., 2019, p. 162-166.

Research output: Contribution to conferenceConference abstract for conferenceResearchpeer-review

Open Access
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22 Downloads (Pure)

Coating Formulation Design using Computer-aided Tools

Jhamb, S. V., Liang, X., Dam-Johansen, K. & Kontogeorgis, G., 2019. 1 p.

Research output: Contribution to conferenceConference abstract for conferenceResearchpeer-review

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22 Downloads (Pure)

Effect of the composition of biomass on the quality of syngas produced from thermochemical conversion based on thermochemical data prediction

Dai, B., Zhu, W., Mu, L., Guo, X., Qian, H., Liang, X. & Kontogeorgis, G. M., 2019, In : Energy and Fuels. 33, 6, p. 5253-5262

Research output: Contribution to journalJournal articleResearchpeer-review

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5 Downloads (Pure)

Efficient transformation of CO2 to cyclic carbonates using bifunctional protic ionic liquids under mild conditions

Meng, X., Ju, Z., Zhang, S., Liang, X., von Solms, N., Zhang, X. & Zhang, X., 2019, In : Green Chemistry. 21, 12, p. 3456-3463

Research output: Contribution to journalJournal articleResearchpeer-review

Gas Adsorption and Interfacial Tension with Classical Density Functional Theory

Camacho Vergara, E. L., Kontogeorgis, G. M. & Liang, X., 2019, In : Industrial & Engineering Chemistry Research. 58, 14, p. 5650-5664

Research output: Contribution to journalJournal articleResearchpeer-review

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24 Downloads (Pure)

High-pressure densities of n-decane+o-xylene mixtures: Measurement and modelling

Kang, K., Zhu, S., Liang, X., Kontogeorgis, G. M. & Wang, X., 2019, In : Fluid Phase Equilibria. 498, p. 1-8

Research output: Contribution to journalJournal articleResearchpeer-review

Insights into the solvation and dynamic behaviors of a lithium salt in organic- and ionic liquid-based electrolytes

Tong, J., Xiao, X., Liang, X., von Solms, N., Huo, F., He, H. & Zhang, S., 2019, In : Physical Chemistry Chemical Physics. 21, p. 19216-19225

Research output: Contribution to journalJournal articleResearchpeer-review

Modeling of Gas Solubility Using the Electrolyte Cubic Plus Association Equation of State

Sun, L., Kontogeorgis, G. M., von Solms, N. & Liang, X., 2019, In : Industrial and Engineering Chemistry Research. 58, 37, p. 17555-17567

Research output: Contribution to journalJournal articleResearchpeer-review

Protic ionic liquids with low viscosity for efficient and reversible capture of carbon dioxide

Li, F., Bai, Y., Zeng, S., Liang, X., Wang, H., Huo, F. & Zhang, X., 2019, In : International Journal of Greenhouse Gas Control. 90, 8 p., 102801.

Research output: Contribution to journalJournal articleResearchpeer-review

PρT measurements and modelling of (n-decane + m-xylene) mixtures from 293.15 K to 363.15 K at pressures up to 60 MPa

Kang, K., Liang, X., Kontogeorgis, G. M. & Wang, X., 2019, In : Journal of Chemical Thermodynamics. 135, p. 107-115

Research output: Contribution to journalJournal articleResearchpeer-review

Simulation and evaluation of utilization pathways of biomasses based on thermodynamic data prediction

Qian, H., Chen, W., Zhu, W., Liu, C., Lu, X., Guo, X., Huang, D., Liang, X. & Kontogeorgis, G. M., 2019, In : Energy. 173, p. 610-625

Research output: Contribution to journalJournal articleResearchpeer-review

Systematic Model-Based Methodology for Substitution of Hazardous Chemicals

Jhamb, S., Liang, X., Gani, R. & Kontogeorgis, G. M., 2019, In : ACS Sustainable Chemistry & Engineering. 7, 8, p. 7652-7666

Research output: Contribution to journalJournal articleResearchpeer-review

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26 Downloads (Pure)
2018

A General Model-based Methodology for Chemical Substitution

Jhamb, S., Liang, X., Gani, R. & Kontogeorgis, G. M., 2018, Proceedings of the 28th European Symposium on Computer Aided Process Engineering – ESCAPE 28. Friedl, A., J. Klemeš, J., Radl, S., S. Varbanov, P. & Wallek, T. (eds.). Elsevier, Vol. 43. p. 887-892 (Computer Aided Chemical Engineering).

Research output: Chapter in Book/Report/Conference proceedingArticle in proceedingsResearchpeer-review

Application of COSMO-RS and UNIFAC for ionic liquids based gas separation

Liu, X., Zhou, T., Zhang, X., Zhang, S., Liang, X., Gani, R. & Kontogeorgis, G. M., 2018, In : Chemical Engineering Science. 192, p. 816-828

Research output: Contribution to journalJournal articleResearchpeer-review

A Systematic Methodology for Property Model-Based Chemical Substitution from Chemical-based Products

Jhamb, S., Liang, X., Gani, R. & Kontogeorgis, G. M., 2018, Proceedings of the 13th International Symposium on Process Systems Engineering – PSE 2018. Elsevier, p. 349-354 (Computer Aided Chemical Engineering).

Research output: Chapter in Book/Report/Conference proceedingArticle in proceedingsResearchpeer-review

1 Downloads (Pure)

Developing a Coarse-Grained Model for 1-Alkyl-3-methyl-imidazolium Chloride Ionic Liquids

Tong, J., Guo, Y., Huo, F., Xie, X., He, H., von Solms, N., Liang, X. & Zhang, S., 2018, In : Industrial and Engineering Chemistry Research. 57, 44, p. 15206-15215

Research output: Contribution to journalJournal articleResearchpeer-review

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67 Downloads (Pure)

Energy Efficient Design of Ionic Liquid based Gas Separation Processes

Liu, X., Liang, X., Zhang, X., Zhang, S., Kontogeorgis, G. M. & Gani, R., 2018, Proceedings of the 28th European Symposium on Computer Aided Process Engineering – ESCAPE 28. Friedl, A., J. Klemeš, J., Radl, S., S. Varbanov, P. & Wallek, T. (eds.). Elsevier, Vol. 43. p. 1513-1518 (Computer Aided Chemical Engineering).

Research output: Chapter in Book/Report/Conference proceedingArticle in proceedingsResearchpeer-review

Estimation of Physical Properties of Amino Acids by Group-Contribution Method

Jhamb, S. V., Liang, X., Gani, R. & Hukkerikar, A. S., 2018, In : Chemical Engineering Science. 175, p. 148-161

Research output: Contribution to journalJournal articleResearchpeer-review

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163 Downloads (Pure)

Extensive Study of the Capabilities and Limitations of the CPA and sPC-SAFT Equations of State in Modeling a Wide Range of Acetic Acid Properties

Ribeiro, R. T. C. S., Alberton, A. L., Paredes, M. L. L., Kontogeorgis, G. M. & Liang, X., 2018, In : Industrial and Engineering Chemistry Research. 57, 16, p. 5690-5704

Research output: Contribution to journalJournal articleResearchpeer-review

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126 Downloads (Pure)

Modeling Hydrofluoroolefins with the Cubic Plus Association and Perturbed-Chain Statistical Associating Fluid Theory Equations of State

Kang, K., Wang, X., Kontogeorgis, G. M. & Liang, X., 2018, In : Industrial and Engineering Chemistry Research. 57, p. 17289–17300

Research output: Contribution to journalJournal articleResearchpeer-review

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70 Downloads (Pure)

Modelling of interfacial tension and adsorption of inhomogeneous systems with classical density functional theory

Camacho Vergara, E. L., Liang, X. & Kontogeorgis, G. M., 2018, Engineering Sciences and Fundamentals 2018: Core Programming Area at the 2018 AIChE Annual Meeting. American Institute of Chemical Engineers, p. 147-148

Research output: Chapter in Book/Report/Conference proceedingConference abstract in proceedingsResearchpeer-review

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30 Downloads (Pure)

Numerical Aspects of Phase Equilibrium Calculations with the Cubic and Association Models

Liang, X., 2018, In : Industrial and Engineering Chemistry Research. 57, 42, p. 14273-14285

Research output: Contribution to journalJournal articleResearchpeer-review

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73 Downloads (Pure)

On the efficiency of PT Flash calculations with equations of state

Liang, X., 2018, Proceedings of the 13th International Symposium on Process Systems Engineering – PSE 2018. Eden, M. R., Ierapetritou, M. G. & Towler, G. P. (eds.). Elsevier, Vol. 44. p. 859-864 (Computer Aided Chemical Engineering).

Research output: Chapter in Book/Report/Conference proceedingArticle in proceedingsResearchpeer-review

Prediction of acid dissociation constants of organic compounds using group contribution methods

Zhou, T., Jhamb, S., Liang, X., Sundmacher, K. & Gani, R., 2018, In : Chemical Engineering Science. 183, p. 95-105

Research output: Contribution to journalJournal articleResearchpeer-review

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19 Downloads (Pure)
2017

Data Requirements and Modeling for Gas Hydrate-Related Mixtures and a Comparison of Two Association Models

Liang, X., Aloupis, G. & Kontogeorgis, G. M., 2017, In : Journal of Chemical and Engineering Data. 62, 9, p. 2592-2605

Research output: Contribution to journalJournal articleResearchpeer-review

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244 Downloads (Pure)

Development of a Systematic Methodology for Chemical Substitution using a Model-based Approach

Jhamb, S., Liang, X., Dam-Johansen, K., Kontogeorgis, G. & Gani, R., 2017. 1 p.

Research output: Contribution to conferenceConference abstract for conferenceResearchpeer-review

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42 Downloads (Pure)

Energy Efficient Hybrid Gas Separation with Ionic Liquids

Liu, X., Liang, X., Gani, R., Zhang, X. & Zhang, S., 2017, Proceedings of the 27th European Symposium on Computer Aided Process Engineering – ESCAPE 27. Espuña, A., Graells, M. & Puigjaner, L. (eds.). Elsevier, Vol. 40. p. 421-426 (Computer Aided Chemical Engineering).

Research output: Chapter in Book/Report/Conference proceedingArticle in proceedingsResearchpeer-review

General approach for solving the density gradient theory in the interfacial tension calculations

Liang, X. & Michelsen, M. L., 2017, In : Fluid Phase Equilibria. 451, p. 79-90

Research output: Contribution to journalJournal articleResearchpeer-review

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105 Downloads (Pure)

Modeling of Asphaltene Precipitation from Crude Oil with the Cubic Plus Association Equation of State

Arya, A., Liang, X., von Solms, N. & Kontogeorgis, G., 2017, In : Energy and Fuels. 31, 2, p. 2063-2075

Research output: Contribution to journalJournal articleResearchpeer-review

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466 Downloads (Pure)

Prediction of Gas Injection Effect on Asphaltene Precipitation Onset Using the Cubic and Cubic-Plus-Association Equations of State

Arya, A., Liang, X., von Solms, N. & Kontogeorgis, G., 2017, In : Energy and Fuels. 31, 3, p. 3313-3328

Research output: Contribution to journalJournal articleResearchpeer-review

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332 Downloads (Pure)

Property Model-Based Chemcal Substitution and Chemical Formulation Design

Jhamb, S. V., Liang, X., Hukkerikar, A. S., Dam-Johansen, K. & Gani, R., 2017. 2 p.

Research output: Contribution to conferenceConference abstract for conferenceResearchpeer-review

Open Access
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112 Downloads (Pure)
2016

A comment on water’s structure using monomer fraction data and theories

Liang, X., Maribo-Mogensen, B., Tsivintzelis, I. & Kontogeorgis, G. M., 2016, In : Fluid Phase Equilibria. 407, p. 2-6

Research output: Contribution to journalJournal articleResearchpeer-review

1 Downloads (Pure)

A density gradient theory based method for surface tension calculations

Liang, X., Michelsen, M. L. & Kontogeorgis, G., 2016, In : Fluid Phase Equilibria. 428, p. 153-163

Research output: Contribution to journalJournal articleResearchpeer-review

Pitfalls of using the geometric-mean combining rule in the density gradient theory

Liang, X., Michelsen, M. L. & Kontogeorgis, G., 2016, In : Fluid Phase Equilibria. 415, p. 75-83

Research output: Contribution to journalJournal articleResearchpeer-review

Probe the Binding Mode of Aristololactam-β-D-glucoside to Phenylalanine Transfer RNA in Silico

Xiao, X., Zhao, B., Yang, L., Liang, X. & Ren, Y., 2016, In : ChemistrySelect. 1, 17, p. 5430-5439

Research output: Contribution to journalJournal articleResearchpeer-review

New Variant of the Universal Constants in the Perturbed Chain-Statistical Associating Fluid Theory Equation of State

Liang, X. & Kontogeorgis, G., 2015, In : Industrial & Engineering Chemistry Research. 54, 4, p. 1373-1384

Research output: Contribution to journalJournal articleResearchpeer-review

2014

Modeling Water Containing Systems with the Simplified PC-SAFT and CPA Equations of State

Liang, X., Tsivintzelis, I. & Kontogeorgis, G. M., 2014, In : Industrial & Engineering Chemistry Research. 53, 37, p. 14493-14507

Research output: Contribution to journalJournal articleResearchpeer-review

On petroleum fluid characterization with the PC-SAFT equation of state

Liang, X., Yan, W., Thomsen, K. & Kontogeorgis, G. M., 2014, In : Fluid Phase Equilibria. 375, p. 254-268

Research output: Contribution to journalJournal articleResearchpeer-review

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1609 Downloads (Pure)