AQSys.CritPoint {LLSR}

ATPS Critical Point Calculation

Description

This function implements methods available in current literature to calculate an ATPS critical point based on its experimental data.

Usage

## S3 method for class 'CritPoint'
AQSys(
  dataSET,
  tldata,
  method,
  modelName = "merchuk",
  slope = NULL,
  NP = 100,
  xmax = 30,
  xlbl = "",
  ylbl = "",
  Order = "xy",
  ext = FALSE,
  ...
)

Arguments

dataSET

- Binodal Experimental data that will be used in the nonlinear fit. [type:data.frame]

tldata

- A data.frame with two columns containing a set of Tieline's Slopes (S) and its bottom-rich component composition in the bottom phase (XB). [type:data.frame]

method

- Binodal Experimental data that will be used in the nonlinear fit. [type:string] "algebraic" - Uses the critical point own definition to set up constraints and solve a system of equations. Still in development. "numerical" - A number of tie-lines are calculated successively until TLL is close to zero and concentration of components are numerically equal. A constant slope is assumed. "polynomial" - Calculate the intercept point between the chosen mathematical description and a third order polynomial fitting the tie-lines mid-points

modelName

- Mathematical descriptor that will be used for non-linear fitting. Use AQSysList() to list the available equations. [type:string]

slope

The method assumes all tielines for a given ATPS are parallel, thus only one slope is required. [type:double]

NP

Number of points used to build the fitted curve. Default is 100. [type:integer]

xmax

Maximum value for the Horizontal axis' value (bottom-rich component). [type:double]

xlbl

Plot's Horizontal axis label. [type:string]

ylbl

Plot's Vertical axis label. [type:string]

Order

Defines how the data is organized in the Worksheet. Use "xy" whether the first column corresponds to the lower phase fraction and "yx" whether the opposite. [type:string]

ext

- False: Return only XC and YC. True: return an extended output result, including phase diagram plot and an data.frame including the calculated data. [type:boolean]

...

Additional optional arguments. None are used at present.

Details

The Critical Point is one in which both the composition and volume of the phases become equal, and the tie-line length (TLL) tends to zero. Thus, the methods here implemented the methods decribed by KAUL, A (2000) calculated a theoretical critical point.

Value

(XC,YC) - The function returns Tieline's Critical Point Composition

References

KAUL, A. The Phase Diagram. In: HATTI-KAUL, R. (Ed.). Aqueous Two-Phase Systems: Methods and Protocols: Humana Press, v.11, 2000. cap. 2, p.11-21. (Methods in Biotechnology). ISBN 978-0-89603-541-6. (doi: 10.1385/1-59259-028-4:11)

Examples

## Not run: 
AQSys.CritPoint(dataSET, tldata)

## End(Not run)