Predictive Soave-Redlich-Kwong (PSRK) - Revision history

Jpye: /* UNIFAC */

2022-07-04T11:38:27Z

UNIFAC

← Older revision		Revision as of 11:38, 4 July 2022
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	These pages can also help to understand this topic:		These pages can also help to understand this topic:

	[http://www.pvv.org/~randhol/xlunifac/html/node9.html XLUNIFAC] (also accessible [https://pdfslide.net/documents/xlunifac-a-computer-program-for-calculation-of-liquid-randholxlunifac-.html here])		* [http://www.pvv.org/~randhol/xlunifac/html/node9.html XLUNIFAC] (also accessible [https://pdfslide.net/documents/xlunifac-a-computer-program-for-calculation-of-liquid-randholxlunifac-.html here])
			* http://www.aim.env.uea.ac.uk/aim/info/UNIFACgroups.html
	http://www.aim.env.uea.ac.uk/aim/info/UNIFACgroups.html

	=== Procedure for calculating vapor-liquid equilibria (VLE) (phi-phi approach) ===		=== Procedure for calculating vapor-liquid equilibria (VLE) (phi-phi approach) ===

Jpye: /* UNIFAC */

2022-07-04T11:38:12Z

UNIFAC

← Older revision		Revision as of 11:38, 4 July 2022
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	These pages can also help to understand this topic:		These pages can also help to understand this topic:

	http://www.pvv.org/~randhol/xlunifac/html/node9.html		[http://www.pvv.org/~randhol/xlunifac/html/node9.html XLUNIFAC] (also accessible [https://pdfslide.net/documents/xlunifac-a-computer-program-for-calculation-of-liquid-randholxlunifac-.html here])

	http://www.aim.env.uea.ac.uk/aim/info/UNIFACgroups.html		http://www.aim.env.uea.ac.uk/aim/info/UNIFACgroups.html

MarkJones: /* See also */

2016-08-05T12:50:29Z

MarkJones at 11:56, 5 August 2016

2016-08-05T11:56:01Z

← Older revision		Revision as of 11:56, 5 August 2016
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	The UNIFAC consortium has published all parameters for the original UNIFAC model: http://www.ddbst.com/published-parameters-unifac.html		The UNIFAC consortium has published all parameters for the original UNIFAC model: http://www.ddbst.com/published-parameters-unifac.html

	For obtaining the parameters for applying the modified UNIFAC model or the PSRK model one has to become a member of the UNIFAC consortium or has to have access to the appendix of the following paper: {{doi\|10.1016/j.fluid.2004.11.002}}		For obtaining the parameters for applying the [[modified UNIFAC (Dortmund)]] model or the PSRK model one has to become a member of the UNIFAC consortium or has to have access to the appendix of the following paper: {{doi\|10.1016/j.fluid.2004.11.002}}

	These pages can also help to understand this topic:		These pages can also help to understand this topic:

MarkJones at 12:37, 2 August 2016

2016-08-02T12:37:58Z

← Older revision		Revision as of 12:37, 2 August 2016
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	Cohesion pressure (attractive parameter)		Cohesion pressure (attractive parameter)
	<ref>S Horstmann, A Jabłoniec, J Krafczyk, K Fischer and J Gmehling, 2005. PSRK group contribution equation of state: comprehensive revision and extension IV, including critical constants and α-function parameters for 1000 components. ''Fluid Phase Equilibria'' '''227''' 157-164 {{doi\|10.1016/j.fluid.2004.11.002}}</ref>		<ref>S Horstmann, A Jabłoniec, J Krafczyk, K Fischer and J Gmehling, 2005. PSRK group contribution equation of state: comprehensive revision and extension IV, including critical constants and α-function parameters for 1000 components. ''Fluid Phase Equilibria'' '''227''' 157-164 {{doi\|10.1016/j.fluid.2004.11.002}}</ref>
	<ref>T Holderbaum and J Gmehling, 1991. ''Fluid Phase Equilibria'' '''79''' 251-265 {{doi\|10.1016/~~j.fluid.2004.11.002~~}}</ref>:		<ref>T Holderbaum and J Gmehling, 1991. ''Fluid Phase Equilibria'' '''79''' 251-265 {{doi\|10.1016/0378-3812(91)85038-V}}</ref>:

	:<math>a(T) = b RT \left( \sum x_i { {a_{ii}(T)} \over {b_i R T} } + { \frac{ { \frac{g_0^E}{R T} } + \sum x_i \ln \left( \frac{b}{b_i} \right) }{ \ln \left( \frac{u}{u + 1} \right)} } \right)</math> at <math>P^{ref}</math> = 1 atm		:<math>a(T) = b RT \left( \sum x_i { {a_{ii}(T)} \over {b_i R T} } + { \frac{ { \frac{g_0^E}{R T} } + \sum x_i \ln \left( \frac{b}{b_i} \right) }{ \ln \left( \frac{u}{u + 1} \right)} } \right)</math> at <math>P^{ref}</math> = 1 atm

MarkJones at 12:34, 2 August 2016

2016-08-02T12:34:54Z

← Older revision		Revision as of 12:34, 2 August 2016
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	=== PSRK mixing rule for calculating a(T) and b ===		=== PSRK mixing rule for calculating a(T) and b ===

	Cohesion pressure (attractive parameter) <ref>S Horstmann, A Jabłoniec, J Krafczyk, K Fischer and J Gmehling, 2005. PSRK group contribution equation of state: comprehensive revision and extension IV, including critical constants and α-function parameters for 1000 components. ''Fluid Phase Equilibria'' '''227''' 157-164 {{doi\|10.1016/j.fluid.2004.11.002}}</ref>:		Cohesion pressure (attractive parameter)
			<ref>S Horstmann, A Jabłoniec, J Krafczyk, K Fischer and J Gmehling, 2005. PSRK group contribution equation of state: comprehensive revision and extension IV, including critical constants and α-function parameters for 1000 components. ''Fluid Phase Equilibria'' '''227''' 157-164 {{doi\|10.1016/j.fluid.2004.11.002}}</ref>
			<ref>T Holderbaum and J Gmehling, 1991. ''Fluid Phase Equilibria'' '''79''' 251-265 {{doi\|10.1016/j.fluid.2004.11.002}}</ref>:

	:<math>a(T) = b RT \left( \sum x_i { {a_{ii}(T)} \over {b_i R T} } + { \frac{ { \frac{g_0^E}{R T} } + \sum x_i \ln \left( \frac{b}{b_i} \right) }{ \ln \left( \frac{u}{u + 1} \right)} } \right)</math> at <math>P^{ref}</math> = 1 atm		:<math>a(T) = b RT \left( \sum x_i { {a_{ii}(T)} \over {b_i R T} } + { \frac{ { \frac{g_0^E}{R T} } + \sum x_i \ln \left( \frac{b}{b_i} \right) }{ \ln \left( \frac{u}{u + 1} \right)} } \right)</math> at <math>P^{ref}</math> = 1 atm

MarkJones: /* PSRK mixing rule for calculating a(T) and b */

2016-08-02T09:59:06Z

PSRK mixing rule for calculating a(T) and b

← Older revision		Revision as of 09:59, 2 August 2016
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	Cohesion pressure (attractive parameter) <ref>S Horstmann, A Jabłoniec, J Krafczyk, K Fischer and J Gmehling, 2005. PSRK group contribution equation of state: comprehensive revision and extension IV, including critical constants and α-function parameters for 1000 components. ''Fluid Phase Equilibria'' '''227''' 157-164 {{doi\|10.1016/j.fluid.2004.11.002}}</ref>:		Cohesion pressure (attractive parameter) <ref>S Horstmann, A Jabłoniec, J Krafczyk, K Fischer and J Gmehling, 2005. PSRK group contribution equation of state: comprehensive revision and extension IV, including critical constants and α-function parameters for 1000 components. ''Fluid Phase Equilibria'' '''227''' 157-164 {{doi\|10.1016/j.fluid.2004.11.002}}</ref>:

	:<math>a(T) = b RT \left( \sum x_i { {a_{ii}(T)} \over {b_i R T} } + { \frac{ { \frac{g_0^E}{R T} } + \sum x_i \ln \left( \frac{b}{b_i} \right) }{ \ln \left( \frac{u}{u + 1} \right)} } \right)</math>		:<math>a(T) = b RT \left( \sum x_i { {a_{ii}(T)} \over {b_i R T} } + { \frac{ { \frac{g_0^E}{R T} } + \sum x_i \ln \left( \frac{b}{b_i} \right) }{ \ln \left( \frac{u}{u + 1} \right)} } \right)</math> at <math>P^{ref}</math> = 1 atm

	with		with
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	:<math> b_i = \Omega { \frac{ RT_{C,i} }{ P_{C,i} } } </math>, and		:<math> b_i = \Omega { \frac{ RT_{C,i} }{ P_{C,i} } } </math>, and
	:<math> \Omega = 0.08664 </math>		:<math> \Omega = 0.08664 </math>

	~~Different mixing rules can be applied and a list will be compiled here:~~

	~~...~~

	=== Mathias-Copeman equation ===		=== Mathias-Copeman equation ===

MarkJones: /* Generic cubic equation of state */

2016-01-20T09:39:46Z

Generic cubic equation of state

← Older revision		Revision as of 09:39, 20 January 2016
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	=== Generic cubic equation of state ===		=== Generic cubic equation of state ===

	:<math> P = { { R T } \over { V - b } } - { { a(T) } \over { ( V + \epsilon b ) ( V + \sigma b ) } } </math>		:<math> P = { { R T } \over { v - b } } - { { a(T) } \over { ( v + \epsilon b ) ( v + \sigma b ) } } </math>

	Parameters for Soave-Redlich-Kwong equation are <ref>DW Green and RH Perry, 2007. ''Perry's Chemical Engineers' Handbook'' 8th Edition, section 4-11. ISBN 9780071422949</ref>:		Parameters for Soave-Redlich-Kwong equation are <ref>DW Green and RH Perry, 2007. ''Perry's Chemical Engineers' Handbook'' 8th Edition, section 4-11. ISBN 9780071422949</ref>:
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	Thus:		Thus:

	:<math> P = { { R T } \over { V - b } } - { { a(T) } \over { V ( V + b ) } } </math>		:<math> P = { { R T } \over { v - b } } - { { a(T) } \over { v ( v + b ) } } </math>

	=== PSRK mixing rule for calculating a(T) and b ===		=== PSRK mixing rule for calculating a(T) and b ===

MarkJones: /* UNIFAC */

2016-01-20T09:35:43Z

UNIFAC

← Older revision		Revision as of 09:35, 20 January 2016
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	The binary interaction parameters are also tabulated parameters and provided by the UNIFAC Consortium (http://unifac.ddbst.de/).		The binary interaction parameters are also tabulated parameters and provided by the UNIFAC Consortium (http://unifac.ddbst.de/).
	The original UNIFAC model uses only <math> a_{nm} \ne a_{mn} </math> as interaction parameters. Modified UNIFAC and PSRK include <math> b_{nm} \ne b_{mn} </math> and <math> c_{nm} \ne c_{mn} </math> for describing main group interactions~~. Very important: PSRK relies on the modified UNIFAC equations but the parameters are different and therefore a different parameter dataset is provided for PSRK calculations~~.		The original UNIFAC model uses only <math> a_{nm} \ne a_{mn} </math> as interaction parameters. Modified UNIFAC and PSRK include <math> b_{nm} \ne b_{mn} </math> and <math> c_{nm} \ne c_{mn} </math> for describing main group interactions.

	A Excel file written by Carl Lira (http://www.egr.msu.edu/~lira/) can help to understand UNIFAC calculations. Take a look at the ACTCOEFF.XLS file under http://www.egr.msu.edu/~lira/computer/EXCEL/~~. Beware of that not the modified UNIFAC method is applied in Lira's Excel sheet but the original UNIFAC method. PSRK relies on the modified UNIFAC method and uses PSRK specific parameters~~.		A Excel file written by Carl Lira (http://www.egr.msu.edu/~lira/) can help to understand UNIFAC calculations. Take a look at the ACTCOEFF.XLS file under http://www.egr.msu.edu/~lira/computer/EXCEL/.

	The UNIFAC consortium has published all parameters for the original UNIFAC model: http://www.ddbst.com/published-parameters-unifac.html		The UNIFAC consortium has published all parameters for the original UNIFAC model: http://www.ddbst.com/published-parameters-unifac.html

MarkJones: /* Modified UNIFAC */

2016-01-20T09:34:07Z

Modified UNIFAC

← Older revision		Revision as of 09:34, 20 January 2016
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	<math> \Rightarrow g_{0}^E = R T_0 \sum x_i \left( \ln \frac{\omega_i}{x_i} + \frac{z}{2} + q_i \ln \frac{\theta_{ii}}{\theta_i} \right) </math>		<math> \Rightarrow g_{0}^E = R T_0 \sum x_i \left( \ln \frac{\omega_i}{x_i} + \frac{z}{2} + q_i \ln \frac{\theta_{ii}}{\theta_i} \right) </math>

	=== ~~Modified~~ UNIFAC ===		=== UNIFAC ===

← Older revision		Revision as of 12:50, 5 August 2016
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	== See also ==		== See also ==

			* [[Group Contribution Methods]]

	Other cubic equations of state (EOS):		Other cubic equations of state (EOS):