How Molecular Modelling Tools Can Help …
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design the processes at the required conditions. It is important to search for alternatives knowing the needs and the relationship between structure and properties, one
of the key features of molecular modelling tools.
The molecular-based equation of state, SAFT, combined with FVT and DGT,
allows predicting VLE, isobaric heat capacity, surface tension and viscosities, among
other properties of HFC and HFO refrigerants, as well as single and blended aqueous
amine solutions at industrial gas separation process conditions. Predictions are in very
good agreement with experimental data. The approach exploits the physical basis of
the SAFT EoS and the high degree of parameter transferability between a wide variety
of chemical families, thus empowering the advancement of predictive and robust
models employing vital structural features and with a limited number of adjustable
parameters. Taking into consideration the high level of parameter transferability
within the model, the approach applied herein establishes itself as a valuable tool for
the discovery and screening of next generation refrigerants and novel solvents for
CO 2 capture, two different fluids for which more traditional modelling approaches
fail. An additional advantage of this procedure is that the computational cost required
to do the calculations is very modest, compared to molecular simulations, making it
an attractive tool for engineering calculations.
It has also been shown that molecular simulation allows obtaining adsorption
properties of different materials at the same operating conditions, while including the
effect of impurities on the competing adsorption of these compounds on the materials
in a predictive manner. In addition, the combination of molecular simulations with
macroscopic thermodynamics permitted to develop a model explicitly accounting
for the effect of these impurities on the performance of Pressure/Vacuum swing
adsorption processes. Hence, understanding the adsorption mechanism at a molecular
scale can assist in optimising materials for technical and environmental benefits, also
providing data difficult to obtain experimentally.
Acknowledgements Partial financial support for this work has been provided by ADNOC Gas
Processing, through the Gas Research Center (projects GRC18-003) and Khalifa University (CIRA
121, CIRA 103 and RC2-2019-007). A long-lasting collaboration and helpful discussions with C.
Domingo, J.A.P. Coutinho, P. López-Aranguren and S. Builes are gratefully acknowledged.
References
1. National Oceanic and Atmospheric Administration. U.S. Department of Commerce. https://
www.ncdc.noaa.gov/indicators/. Accessed Dec 2018
2. IPCC (2014) Climate change 2014: synthesis report. Contribution of working groups I, II
and III to the fifth assessment report of the intergovernmental panel on climate change. In:
Pachauri RK, Meyer LA (eds). (Core Writing Team)
3. Santer BD, Taylor KE, Wigley TML, Johns TC, Jones PD, Karoly DJ et al (1996) A search
for human influences on the thermal structure of the atmosphere. Nature 382:39
4. Santer BD, Wehner MF, Wigley TML, Sausen R, Meehl GA, Taylor KE et al (2003) Contributions of anthropogenic and natural forcing to recent tropopause height changes. Science
301(5632):479
211
design the processes at the required conditions. It is important to search for alternatives knowing the needs and the relationship between structure and properties, one
of the key features of molecular modelling tools.
The molecular-based equation of state, SAFT, combined with FVT and DGT,
allows predicting VLE, isobaric heat capacity, surface tension and viscosities, among
other properties of HFC and HFO refrigerants, as well as single and blended aqueous
amine solutions at industrial gas separation process conditions. Predictions are in very
good agreement with experimental data. The approach exploits the physical basis of
the SAFT EoS and the high degree of parameter transferability between a wide variety
of chemical families, thus empowering the advancement of predictive and robust
models employing vital structural features and with a limited number of adjustable
parameters. Taking into consideration the high level of parameter transferability
within the model, the approach applied herein establishes itself as a valuable tool for
the discovery and screening of next generation refrigerants and novel solvents for
CO 2 capture, two different fluids for which more traditional modelling approaches
fail. An additional advantage of this procedure is that the computational cost required
to do the calculations is very modest, compared to molecular simulations, making it
an attractive tool for engineering calculations.
It has also been shown that molecular simulation allows obtaining adsorption
properties of different materials at the same operating conditions, while including the
effect of impurities on the competing adsorption of these compounds on the materials
in a predictive manner. In addition, the combination of molecular simulations with
macroscopic thermodynamics permitted to develop a model explicitly accounting
for the effect of these impurities on the performance of Pressure/Vacuum swing
adsorption processes. Hence, understanding the adsorption mechanism at a molecular
scale can assist in optimising materials for technical and environmental benefits, also
providing data difficult to obtain experimentally.
Acknowledgements Partial financial support for this work has been provided by ADNOC Gas
Processing, through the Gas Research Center (projects GRC18-003) and Khalifa University (CIRA
121, CIRA 103 and RC2-2019-007). A long-lasting collaboration and helpful discussions with C.
Domingo, J.A.P. Coutinho, P. López-Aranguren and S. Builes are gratefully acknowledged.
References
1. National Oceanic and Atmospheric Administration. U.S. Department of Commerce. https://
www.ncdc.noaa.gov/indicators/. Accessed Dec 2018
2. IPCC (2014) Climate change 2014: synthesis report. Contribution of working groups I, II
and III to the fifth assessment report of the intergovernmental panel on climate change. In:
Pachauri RK, Meyer LA (eds). (Core Writing Team)
3. Santer BD, Taylor KE, Wigley TML, Johns TC, Jones PD, Karoly DJ et al (1996) A search
for human influences on the thermal structure of the atmosphere. Nature 382:39
4. Santer BD, Wehner MF, Wigley TML, Sausen R, Meehl GA, Taylor KE et al (2003) Contributions of anthropogenic and natural forcing to recent tropopause height changes. Science
301(5632):479