User:Jacob - Revision history

Jacob: /* Project Overview */

2015-09-04T07:26:11Z

Project Overview

← Older revision		Revision as of 07:26, 4 September 2015
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	* Property functions for single phases (implementing the same properties, but found for a phase, rather than the whole mixture).		* Property functions for single phases (implementing the same properties, but found for a phase, rather than the whole mixture).
	* Property functions for single components (so a user can access the pure-component property functions already in FPROPS, but for a component in a mixture).		* Property functions for single components (so a user can access the pure-component property functions already in FPROPS, but for a component in a mixture).
			* Functions to return information about phase equilibrium:
			** The number of phases,
			** The number of pure components present in each phase,
			** The identity of each pure component in each phase.

	== Schedule for GSOC 2015 ==		== Schedule for GSOC 2015 ==

Jacob: /* Project Overview */

2015-09-04T07:18:52Z

Project Overview

← Older revision		Revision as of 07:18, 4 September 2015
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	== Project Overview ==		== Project Overview ==
	This project ~~is intended to add~~ the ability to model ideal-solution mixing in FPROPS. Specifically, I ~~will~~ add functions ~~that may be used~~ to define mixtures of several pure components, and obtain their ideal-solution properties.		This project adds the ability to model ideal-solution mixing in FPROPS. Specifically, I add functions to define mixtures of several pure components, and obtain their ideal-solution properties.

	Ideal solutions make heavy use of pure-component properties, ~~thus~~ this project ~~will build~~ directly on existing FPROPS features. Non-ideal ('real') solution properties are commonly found from ideal solution properties plus 'excess' properties, so any future implementation of non-ideal solutions will presumably use these ideal-solution functions as a foundation.		Ideal solutions make heavy use of pure-component properties, so this project builds directly on existing FPROPS features. Non-ideal ('real') solution properties are commonly found from ideal solution properties plus 'excess' properties, so any future implementation of non-ideal solutions will presumably use these ideal-solution functions as a foundation.

	I ~~expect to implement~~ functions to find:		I implemented functions to find:
	* The following properties, given ''T'' and ''rho'' (temperature and solution mass density) plus the mixture components:		* The following mixture properties, given ''T'' and ''rho'' (temperature and solution mass density) plus the mixture components:
	** ''P'' (~~pressure~~),		** ''rho/<math>\rho</math>'' (density),
			** ''u'' (internal energy),
	** ''<math>c_p</math>'' (constant-pressure heat capacity),		** ''<math>c_p</math>'' (constant-pressure heat capacity),
	** ''<math>c_v</math>'' (constant-volume heat capacity),		** ''<math>c_v</math>'' (constant-volume heat capacity),
	** ''u'' (internal energy),
	** ''h'' (enthalpy),		** ''h'' (enthalpy),
	** ''s'' (entropy),		** ''s'' (entropy),
	** ''g'' (Gibbs energy),		** ''g'' (Gibbs energy),
	** ''a'' (Helmholtz energy)		** ''a'' (Helmholtz energy).

	* Mixing conditions (''T'', and ''P'' or ''rho'') for a mixture with components that start at different conditions.

	~~If time permits, I plan to lay~~ the ~~groundwork for non-ideal solutions. This would involve writing general functions to find partial molar~~ properties ~~(PMPs)~~ for the ~~properties above~~. ~~It would also mean implementing~~ functions ~~which had~~ the ~~same inputs as would be used for non~~-~~ideal solutions~~, but ~~with only ideal-solution models available~~ for ~~now. That is, excess properties would always be set to zero for now~~.		* Property functions for single phases (implementing the same properties, but found for a phase, rather than the whole mixture).
			* Property functions for single components (so a user can access the pure-component property functions already in FPROPS, but for a component in a mixture).

	== Schedule for GSOC 2015 ==		== Schedule for GSOC 2015 ==

Jacob: /* Provisional List of Functions */

2015-08-21T05:07:37Z

Provisional List of Functions

← Older revision		Revision as of 05:07, 21 August 2015
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	The following functions return individual component properties, and must be provided with two numeric constants designating the phase and component fluid for which to find the property.		The following functions return individual component properties, and must be provided with two numeric constants designating the phase and component fluid for which to find the property.
	* '''~~component_rho~~''' returns density.		* '''mixture_comps_rho''' returns density.
	* '''~~component_mass_frac~~''' returns mass fraction.		* '''mixture_comps_mass_frac''' returns mass fraction.
	* '''~~component_u~~''' returns internal energy.		* '''mixture_comps_u''' returns internal energy.
	* '''~~component_h~~''' returns enthalpy.		* '''mixture_comps_h''' returns enthalpy.
	* '''~~component_cp~~''' returns constant-pressure heat capacity.		* '''mixture_comps_cp''' returns constant-pressure heat capacity.
	* '''~~component_cv~~''' returns constant-volume heat capacity.		* '''mixture_comps_cv''' returns constant-volume heat capacity.
	* '''~~component_s~~''' returns entropy.		* '''mixture_comps_s''' returns entropy.
	* '''~~component_g~~''' returns gibbs energy.		* '''mixture_comps_g''' returns gibbs energy.

	The following functions perform equilibrium calculations. If any components are above their critical point, they will be modeled in a separate supercritical phase		The following functions perform equilibrium calculations. If any components are above their critical point, they will be modeled in a separate supercritical phase
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	* '''mixture_bubble_p''' returns the pressure and vapor mass fractions at the bubble-point (system is all liquid, with one negligible bubble of vapor).		* '''mixture_bubble_p''' returns the pressure and vapor mass fractions at the bubble-point (system is all liquid, with one negligible bubble of vapor).
	* '''mixture_bubble_T''' returns the temperature and vapor mass fractions at the bubble-point.		* '''mixture_bubble_T''' returns the temperature and vapor mass fractions at the bubble-point.
	* '''~~mixture_flash_Tp~~''' returns the ~~liquid~~ and ~~vapor~~ mass fractions ~~when~~ the ~~mixture is flashed at a given temperature~~ and ~~pressure.~~
	* '''~~mixture_flash_ph~~''' returns the ~~liquid and vapor mass fractions when the mixture is flashed at~~ a ~~given enthalpy and pressure.~~		The following functions return information on the phases and components present in the mixture
	* '''~~mixture_phases~~''' returns a ~~description~~ of the ~~current~~ phases~~, with fraction of~~ the mass in each ~~phase.~~		* '''mixture_count_phases''' returns the number of phases, and the mass fractions of the three possible phases in ideal solutions (supercritical, vapor, and liquid)
			* '''mixture_count_components''' returns the number of components in a particular phase
			* '''mixture_component_index''' returns the indexes of a component (designated with its number within a mixture_spec model) in each of the three possible phases
			* '''mixture_component_frac''' returns the mass fractions of a component in each of the three possible phases

	=== Gas Constant 'R' ===		=== Gas Constant 'R' ===

Jacob: /* Weekly/Daily Progress Report */

2015-08-20T03:25:19Z

Weekly/Daily Progress Report

← Older revision		Revision as of 03:25, 20 August 2015
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	Specify standards for what inputs the API functions receive in INPUT and what outputs they return in OUTPUT, e.g. for properties given by-phase:		Specify standards for what inputs the API functions receive in INPUT and what outputs they return in OUTPUT, e.g. for properties given by-phase:

	<~~code~~ lang=a4c>		<source lang=a4c>
	mix_phase_u : mixture_phase_u(		mix_phase_u : mixture_phase_u(
	T, p, 1.0 : INPUT;		T, p, 1.0 : INPUT;
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	mixt : DATA		mixt : DATA
	);		);
	</~~code~~>		</source>

	Begin writing commonly used atoms and models into an ASCEND .a4l file {{srcbranch\|jacob\|models/johnpye/fprops/mixtures.a4l}}.		Begin writing commonly used atoms and models into an ASCEND .a4l file {{srcbranch\|jacob\|models/johnpye/fprops/mixtures.a4l}}.

Jacob: /* Weekly/Daily Progress Report */

2015-08-20T03:24:11Z

Weekly/Daily Progress Report

← Older revision		Revision as of 03:24, 20 August 2015
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	In writing library file to import phase-equilibrium and mixture-property functions into ASCEND, review and summarize datatypes used in passing data from ASCEND to the library, focusing on Instance datatypes. Answer remaining questions about how data will be passed between ASCEND and the library.		In writing library file to import phase-equilibrium and mixture-property functions into ASCEND, review and summarize datatypes used in passing data from ASCEND to the library, focusing on Instance datatypes. Answer remaining questions about how data will be passed between ASCEND and the library.

			'''Week of July 27'''

			''July 28,29:''

			Edit the library file which provides the API to correctly import and export data to/from ASCEND.

			Adapt mixture_flash function to the purpose of specifying/setting the mixture state within the library file.

			''July 30,31:''

			Begin implementing individual mixture-property functions within the library file.

			Edit {{srcbranch\|jacob\|models/johnpye/fprops/mixture/mixture_struct.h}} so that the structs defined there are better adapted to the needs of modeling mixtures with their phases. Write functions to easily initialize these structs in {{srcbranch\|jacob\|models/johnpye/fprops/mixture/mixture_struct.c}}.

			'''Week of August 3'''

			''August 3:''

			Conduct further conceptual work on what functions are needed in the API, and write up specification of this on the wiki

			''August 4:''

			Specify standards for what inputs the API functions receive in INPUT and what outputs they return in OUTPUT, e.g. for properties given by-phase:

			<code lang=a4c>
			mix_phase_u : mixture_phase_u(
			T, p, 1.0 : INPUT;
			u_phase : OUTPUT;
			mixt : DATA
			);
			</code>

			Begin writing commonly used atoms and models into an ASCEND .a4l file {{srcbranch\|jacob\|models/johnpye/fprops/mixtures.a4l}}.

			''August 5,6:''

			Revise property functions in {{srcbranch\|jacob\|models/johnpye/fprops/mixture/mixture_properties.c}} to handle phases (the property functions had not been updated since before writing VLE routines). Test new forms of property functions and compare results to the outputs of the old (no-phase) functions.

			Adapt property functions to be generated wholesale by macro.

			''August 7:''

			Continue to test and revise property functions, and import into library file for use in ASCEND. Expand {{srcbranch\|jacob\|models/johnpye/fprops/mixtures.a4l}} to offer more useful types.

			'''Week of August 10:'''

			''August 10,11:''

			Add functions to the API to calculate bubble and dew pressures; found that these functions as written did poorly in calculating bubble and dew-point conditions, since they did not check what phases were present.

			Revised .a4l library of types to be more stable.

			Reviewed what form partial molar properties take in ideal-solution mixtures.

			''August 12:''

			Rewrote dew- and bubble-pressure functions to check what phases are present (i.e. temperature must be below the highest critical temperature), and return gracefully if no vapor-liquid equilibrium occurs.

			Planned how to implement dew-temperature and bubble-temperature functions, and began writing these functions.

			''August 13:''

			Added dew- and bubble-temperature functions to library file that imports external relations into ASCEND. Tested and revised these functions -- at first, the root-finding algorithm that sought the desired temperature tended to stray into the critical region.

			Added by-component functions to library file.

			''August 14:''
			Further work on {{srcbranch\|jacob\|models/johnpye/fprops/mixtures.a4l}}. Created more ASCEND test files.

			Began testing ASCEND models that solve for variables in an external relation's INPUT from fixed variables passed to the OUTPUT. Started work on a function to set the mixture state with pressure and enthalpy (p,h) rather than temperature and pressure (T,p).

	== Explainations and Analysis ==		== Explainations and Analysis ==

Jacob: /* Revised Schedule for Weeks Beginning July 27-August 10 */

2015-08-20T02:21:24Z

Revised Schedule for Weeks Beginning July 27-August 10

← Older revision		Revision as of 02:21, 20 August 2015
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	'''August 17'''		'''August 17'''
			* '''Added August 19:''' ''Correct and extend documentation of the files and functions, in particular correcting any errors in Doxygen syntax used in in-code comments.''
	* Final testing of whole ideal-solution system.		* Final testing of whole ideal-solution system.
	* Perform any final revision of chemical potential, PMP, and general-purpose property functions.		* Perform any final revision of chemical potential, PMP, and general-purpose property functions.

Jacob: /* Revised Schedule for Weeks Beginning July 27-August 10 */

2015-08-17T06:27:37Z

Revised Schedule for Weeks Beginning July 27-August 10

Jacob: /* Revised Schedule for Weeks Beginning July 27-August 10 */

2015-08-10T22:32:54Z

Revised Schedule for Weeks Beginning July 27-August 10

← Older revision		Revision as of 22:32, 10 August 2015
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	** Finding mixture properties for all phases together		** Finding mixture properties for all phases together
	* Implement as many mixture-property functions and phase-equilibrium functions as possible in the library of imported functions/API.</s>		* Implement as many mixture-property functions and phase-equilibrium functions as possible in the library of imported functions/API.</s>
	* Begin writing functions to perform dew-point and bubble-point calculations and set the mixture state at the dew or bubble point.		* <s>Begin writing functions to perform dew-point and bubble-point calculations and set the mixture state at the dew or bubble point.</s>

	'''Week of August 3'''		'''Week of August 3'''
	* Continue writing functions to perform, and set state through, dew-point and bubble-point calculations.		* Continue writing functions to perform, and set state through, dew-point and bubble-point calculations.
			* <s>'''Added August 8:''' ''Continue to implement mixture-property functions...''</s>
	* Investigate how best to set mixture state through pressure and enthalpy (p,h), and begin writing the functions to do so.		* Investigate how best to set mixture state through pressure and enthalpy (p,h), and begin writing the functions to do so.
	* <s>Continue to implement mixture-property functions and phase-equilibrium functions in the imported library file/API.</s>		* <s>Continue to implement mixture-property functions and phase-equilibrium functions in the imported library file/API.</s>
	* Review thermodynamics of chemical potential, and sketch out how it may be used:		* <s>Review thermodynamics of chemical potential, and sketch out how it may be used:
	** by users		** by users
	** in ideal solutions		** in ideal solutions
	** in modeling non-ideal solutions		** in modeling non-ideal solutions
	** in crossing over from ideal to non-ideal solutions		** in crossing over from ideal to non-ideal solutions</s>
	* Perform a similar analysis for partial molar properties (which in ideal solutions are simply individual component properties).		* <s>Perform a similar analysis for partial molar properties (which in ideal solutions are simply individual component properties).</s>

	'''Week of August 10'''		'''Week of August 10'''

Jacob: /* Revised Schedule for Weeks Beginning July 27-August 10 */

2015-08-07T02:06:14Z

Revised Schedule for Weeks Beginning July 27-August 10

← Older revision		Revision as of 02:06, 7 August 2015
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	** Property values for individual components in the mixture		** Property values for individual components in the mixture
	** How user can best specify calculation type (e.g. finding phase splits through dew-point or bubble-point calculations, which may require additional information like the mole/mass fraction of the system in each phase)</s>		** How user can best specify calculation type (e.g. finding phase splits through dew-point or bubble-point calculations, which may require additional information like the mole/mass fraction of the system in each phase)</s>
	* Review mixture preparation (including specifying fluids in the mixture, and performing flash calculations) and mixture property functions. Determine what consistent form (inputs, outputs) and naming convention(s) these functions should have, and rewrite any that deviate from this form.		* <s>Review mixture preparation (including specifying fluids in the mixture, and performing flash calculations) and mixture property functions. Determine what consistent form (inputs, outputs) and naming convention(s) these functions should have, and rewrite any that deviate from this form.</s>
	* '''Added August 3:''' ''I am merging this task with the two below -- as I rewrite mixture-property functions in 'init_mixfuncs.c', they go into other files.'' <s>Update the file structure in {{srcbranch\|jacob\|models/johnpye/fprops/mixtures/}}, porting functions from {{srcbranch\|jacob\|models/johnpye/fprops/mixtures/init_mixfuncs.c}} to the files where they will ultimately reside.</s>		* '''Added August 3:''' ''I am merging this task with the two below -- as I rewrite mixture-property functions in 'init_mixfuncs.c', they go into other files.'' <s>Update the file structure in {{srcbranch\|jacob\|models/johnpye/fprops/mixtures/}}, porting functions from {{srcbranch\|jacob\|models/johnpye/fprops/mixtures/init_mixfuncs.c}} to the files where they will ultimately reside.</s>
	* <s>Revise mixture-property functions to smoothly handle mixture phases:		* <s>Revise mixture-property functions to smoothly handle mixture phases:
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	* Continue writing functions to perform, and set state through, dew-point and bubble-point calculations.		* Continue writing functions to perform, and set state through, dew-point and bubble-point calculations.
	* Investigate how best to set mixture state through pressure and enthalpy (p,h), and begin writing the functions to do so.		* Investigate how best to set mixture state through pressure and enthalpy (p,h), and begin writing the functions to do so.
	* Continue to implement mixture-property functions and phase-equilibrium functions in the imported library file/API.		* <s>Continue to implement mixture-property functions and phase-equilibrium functions in the imported library file/API.</s>
	* Review thermodynamics of chemical potential, and sketch out how it may be used:		* Review thermodynamics of chemical potential, and sketch out how it may be used:
	** by users		** by users

Jpye: /* Overview of Predicted User Needs */

2015-08-05T13:45:20Z

Overview of Predicted User Needs

← Older revision		Revision as of 13:45, 5 August 2015
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	The final API to the ideal-solution model (and more broadly, all future mixture models in FPROPS) must take account of the likely needs of users of the model. I expect these to fall generally into four classes.		The final API to the ideal-solution model (and more broadly, all future mixture models in FPROPS) must take account of the likely needs of users of the model. I expect these to fall generally into four classes.

	Some properties are likely to be sought quite often, and are common to several classes of user needs -- the internal energy, enthalpy, density, constant-volume heat capacity, constant-pressure heat capacity, entropy, Gibbs free energy, and Helmholtz free energy (''u'', ''h'', <math>\rho</~~rho~~>, <math>c_v</math>, <math>c_p</math>, ''s'', ''g'', ''a''). For brevity, I call these the 'common' properties.		Some properties are likely to be sought quite often, and are common to several classes of user needs -- the internal energy, enthalpy, density, constant-volume heat capacity, constant-pressure heat capacity, entropy, Gibbs free energy, and Helmholtz free energy (''u'', ''h'', <math>\rho</math>, <math>c_v</math>, <math>c_p</math>, ''s'', ''g'', ''a''). For brevity, I call these the 'common' properties.

	The four broad classes of expected user needs:		The four broad classes of expected user needs:

← Older revision		Revision as of 06:27, 17 August 2015
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	'''Week of August 3'''		'''Week of August 3'''
	* Continue writing functions to perform, and set state through, dew-point and bubble-point calculations.		* <s>Continue writing functions to perform, and set state through, dew-point and bubble-point calculations.</s>
	* <s>'''Added August 8:''' ''Continue to implement mixture-property functions...''</s>		* <s>'''Added August 8:''' ''Continue to implement mixture-property functions...''</s>
	* Investigate how best to set mixture state through pressure and enthalpy (p,h), and begin writing the functions to do so.		* <s>Investigate how best to set mixture state through pressure and enthalpy (p,h), and begin writing the functions to do so.</s>
	* <s>Continue to implement mixture-property functions and phase-equilibrium functions in the imported library file/API.</s>		* <s>Continue to implement mixture-property functions and phase-equilibrium functions in the imported library file/API.</s>
	* <s>Review thermodynamics of chemical potential, and sketch out how it may be used:		* <s>Review thermodynamics of chemical potential, and sketch out how it may be used:
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	'''Week of August 10'''		'''Week of August 10'''
	* Finish writing dew-point and bubble-point functions, and incorporate into API.		* <s>Finish writing dew-point and bubble-point functions, and incorporate into API.</s>
	* Finish incorporating other mixture-property and phase-equilibrium functions into the API.		* <s>Finish incorporating other mixture-property and phase-equilibrium functions into the API.</s>
	* Write any necessary functions for calculating chemical-potential and handling partial molar properties.		* Write any necessary functions for calculating chemical-potential and handling partial molar properties.

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	* Final testing of whole ideal-solution system.		* Final testing of whole ideal-solution system.
	* Perform any final revision of chemical potential, PMP, and general-purpose property functions.		* Perform any final revision of chemical potential, PMP, and general-purpose property functions.
	* If time remains, plan out and write recommendations on how fluid-property files (e.g. acetone.c) may need to be extended for		* If time remains, plan out and write recommendations on how fluid-property files (e.g. acetone.c) may need to be extended for non-ideal solution modeling.

	== Weekly/Daily Progress Report ==		== Weekly/Daily Progress Report ==