Buffer Titration

1 collaborator

lin xiang (Author)
WHAT IS IT?

How does a buffer behave differently from a strong acid or a strong base during titration? Check this model. Starting at the same pH level, see how much more titrant is needed to cause a significant pH change.
HOW IT WORKS

A strong acid and an acid buffer are compared side by side. They both start at a ph of 3 and are titrated by NaOH. Ka = 1.8E-5
A strong base and an alkaline buffer are compared side by side. They both start at a ph of 11 and are titrated by HCl. Kb = 1.8E-5
The starting pHs are 3 for acidic solutions and 11 for basic solutions. We do not let users set up a random starting pH because every buffer has a particular buffer zone.
HOW TO USE IT

Choose a test, and then determine the titrant concentration and dose.
Run the model to titrate.
Note: -Don't change the titrant's concentration and dose during titration. -Use switches to hide some molecules or ions to help observations.
THINGS TO NOTICE

Dissociation of the strong acid/base and weak acid/base.
The pH changes in the titration processes of the strong acid/base and buffer.
RELATED MODELS

See more chemistry models at https://sites.google.com/view/3d-science-abm/physics-chemistry
CREDITS AND REFERENCES

Dr. Lin Xiang created this module at the University of Kentucky in 2022. If you mention this model in a publication, we ask that you include the citations below.
Xiang, L. (2022). Buffer Titration. Department of STEM Education, University of Kentucky, Lexington, KY.
CC BY-NC-SA 4.0
This work is licensed under the Creative Commons Attribution-NonCommercial-ShareAlike 4.0 License. To view a copy of this license, visit https://creativecommons.org/licenses/by-nc-sa/4.0/.
Comments and Questions

Please start the discussion about this model! (You'll first need to log in.)
Click to Run Model
breed [HAs HA]
breed [A-s A-]
breed [Bs B]
breed [BHs BH]
breed [H3OS H30]
breed [OHs OH]
breed [legends legend]

turtles-own[ ]
globals [Starting-pH
  kb ka
  Num-H-l Num-H-r
  Num-OH-l Num-OH-r
  num-B-l num-B-r
  num-BH-l num-BH-r
  num-HA-l num-HA-r
  num-A-l num-A-r
  vol-1-l vol-1-r
  vol-titrant-l vol-titrant-r
  current-conc-H-l current-conc-H-r
  current-conc-OH-l current-conc-OH-r
  current-conc-B-l current-conc-B-r
  current-conc-BH-l current-conc-BH-r
  current-conc-A-l current-conc-A-r
  current-conc-HA-l current-conc-HA-r
  current-ph-l current-ph-r
  current-pOH-l current-pOH-r
  M-H-l M-H-r
  M-T-l M-T-r
  M-OH-l M-OH-r
  M-BH-l M-BH-r
  M-B-l M-B-r
  M-B-1-l M-B-1-r
  M-HA-l M-HA-r
  M-HA-1-l M-HA-1-r
  M-A-l M-A-r
  unit-num-b
  unit-num-ha
]



;;;;;;;;;;;;;;;;;;;;;;;;;
;;                     ;;
;;  Setup procedures   ;;
;;                     ;;
;;;;;;;;;;;;;;;;;;;;;;;;;

to setup
  (ifelse
    Choose-a-test = "Strong Acid and Acidic Buffer"
    [ ca
      set-shapes
      set-bk
      set Starting-pH 3
      set-legends-a
      set-HCl
      set-acetic-acid]


    Choose-a-test = "Strong Base and Alkaline Buffer"
      [ca
       set-shapes
       set-bk
       set Starting-pH 11
       set-legends-b
       set-NaOH
        set-NH3])

  reset-ticks
end 

to set-shapes
  set-default-shape ohs "ab-oh-1"
  set-default-shape h3os "ab-h3o-1"
  set-default-shape has "ab-ha-1"
  set-default-shape a-s "ab-ha-2"
  set-default-shape bs "ab-b-1"
  set-default-shape bhs "ab-b-2"
end 

to set-bk
  ask patches [set pcolor 91.5 + random-float 0.5]
  ask patches with [ pycor >= max-pycor - 1 or pycor < 3] [set pcolor 101]
  ask patches with [ pxcor = max-pxcor or pxcor = min-pxcor] [set pcolor 101]
  ask patches with [ pxcor = 33 or pxcor = 34 or pxcor = 35] [set pcolor 101]
end 

to set-tt-properties-l
   set size 1.25
   setxy 1 + random-float 31 4 + random-float (max-pycor - 7)
end 

to set-tt-properties-r
   set size 1.25
   setxy 36 + random-float 31 4 + random-float (max-pycor - 7)
end 

to set-legends-a
  create-legends 10

 ask legend 0
  [set shape "ab-h3o-1"
    set size 1.75
    setxy 12.5 1]

  ask legend 1
  [set shape "blank"
    set size 1.5
    set label "Hydronium (H3O+)"
    set label-color white
    setxy 22 1.3]

  ask legend 2
   [set shape "ab-OH-1"
    set size 1.75
    set color 85
    setxy 25 1]

  ask legend 3
  [set shape "blank"
    set size 1.5
    set label "Hydroxide (OH-)"
    set label-color white
    setxy 33 1.3]

  ask legend 4
   [set shape "ab-ha-1"
    set size 1.75
    set color 116.5
    setxy 36.5 1]

  ask legend 5
  [set shape "blank"
    set size 1.5
    set label "Acid molecule"
    set label-color white
    setxy 43.8 1.3]

  ask legend 6
   [set shape "ab-ha-2"
    set size 1.75
    set color 113.5
    setxy 47.5 1]

  ask legend 7
  [set shape "blank"
    set size 1.5
    set label "Conjugate base"
    set label-color white
    setxy 55.5 1.3]

  ask legend 8
  [set shape "blank"
    set size 3
    set label "Hydrocloric Acid (HCl)"
    set label-color white
    setxy 19.5 36.5]

  ask legend 9
  [set shape "blank"
    set size 3
    set label "Acetic acid/Acetate Buffer (CH3COOH/CH3COO-)"
    set label-color white
    setxy 62 36.5]
end 

to set-legends-b
  create-legends 10

 ask legend 0
  [set shape "ab-h3o-1"
    set size 1.75
    setxy 13.5 1]

  ask legend 1
  [set shape "blank"
    set size 1.5
    set label "Hydronium (H3O+)"
    set label-color white
    setxy 22 1.3]

  ask legend 2
   [set shape "ab-OH-1"
    set size 1.75
    set color 85
    setxy 25.5 1]

  ask legend 3
  [set shape "blank"
    set size 1.5
    set label "Hydroxide (OH-)"
    set label-color white
    setxy 33 1.3]

  ask legend 4
   [set shape "ab-b-1"
    set size 1.75
    set color 42.5
    setxy 36.5 1]

  ask legend 5
  [set shape "blank"
    set size 1.5
    set label "Base molecule"
    set label-color white
    setxy 43.5 1.3]

  ask legend 6
   [set shape "ab-b-2"
    set size 1.75
    set color 62.5
    setxy 47.5 1]

  ask legend 7
  [set shape "blank"
    set size 1.5
    set label "Conjugate acid"
    set label-color white
    setxy 55 1.3]

  ask legend 8
  [set shape "blank"
    set size 3
    set label "Sodium Hydroxide (NaOH)"
    set label-color white
    setxy 20 36.5]

  ask legend 9
  [set shape "blank"
    set size 3
    set label "Ammonia-Ammonium Chloride Buffer (NH3/NH4+)"
    set label-color white
    setxy 62 36.5]
end 

to set-HCl

  set vol-1-l 100
  set vol-titrant-l 0
  set current-conc-H-l 10 ^ (- Starting-pH)                  ;starting ph of hcl is 3.5
  set current-ph-l Starting-pH
  set M-H-l current-conc-H-l * vol-1-l * 0.001          ;determine the mole of H+
  set M-A-l M-H-l
  set M-HA-l M-H-l
  set current-conc-A-l (M-A-l / (vol-1-l * 0.001))  ;determine initial HA concentration
  set current-conc-HA-l 0                       ;there is no HA
  set current-Conc-OH-l 10 ^ (-14) / current-conc-H-l          ;calculate the concentration of OH-
  set M-OH-l current-Conc-OH-l * vol-1-l * 0.001                 ;calculate exisitng mole of OH-



  set num-H-l round (1000 * (1.3895 ^ (-1 * current-ph-l)))     ;find the amount of visual H+
  set num-OH-l round (10000 / (num-H-l))                        ;find the amount of visual OH-

  if Hide-acid-molecule-and-conjugate-base? = false
   [create-a-s num-H-l [set-tt-properties-l set size 1.25 set color 113.5]]

  if Hide-hydronium-and-hydroxide? = false
  [set num-H-l round (1000 * (1.3895 ^ (-1 * current-ph-l)))     ;find the amount of visual H+
   set num-OH-l round (10000 / (num-H-l))                        ;find the amount of visual OH-
   create-h3os num-H-l [set-tt-properties-l set size 1.25 ]
   create-ohs num-OH-l [set-tt-properties-l set size 1.25 set color 85]]
end 

to set-acetic-acid
  set ka 1.8 * (10 ^ -5)
  set vol-1-r 100
  set vol-titrant-r 0
  set current-conc-H-r 10 ^ (- Starting-pH)
  set current-ph-r Starting-pH
  set current-conc-HA-r (current-conc-H-r * (current-conc-H-r + ka) / ka)  ;determine initial HA concentration
  set current-conc-A-r current-conc-H-r                                   ;determine initial HA concentration
  set M-HA-r current-conc-HA-r * vol-1-r * 0.001   ;determine the mole of HA
  set M-H-r current-conc-H-r * vol-1-r * 0.001     ;determine the mole of H+
  set M-A-r M-H-r


  if Hide-acid-molecule-and-conjugate-base? = false
  [ set num-HA-r round (2500 * sqrt (sqrt (M-HA-r)))
    set num-A-r round (100 * sqrt (sqrt (M-A-r)))
    create-has num-HA-r [set-tt-properties-r set size 1.25 set color 116.5]
    create-a-s num-A-r [set-tt-properties-r set size 1.25 set color 113.5]
    set unit-num-ha (M-HA-r / num-ha-r) ]

  if Hide-hydronium-and-hydroxide? = false
  [set num-H-r round (1000 * (1.3895 ^ (-1 * current-ph-r)))     ;find the amount of visual H+
   set num-OH-r round (10000 / (num-H-r))                        ;find the amount of visual OH-
   create-h3os num-H-r [set-tt-properties-r set size 1.25 ]
   create-ohs num-OH-r [set-tt-properties-r set size 1.25 set color 85]]
end 

to set-NaOH

  set vol-1-l 100
  set vol-titrant-l 0
  set current-conc-OH-l 10 ^ (- (14 - Starting-pH))
  set current-ph-l Starting-pH
  set M-OH-l current-conc-OH-l * vol-1-l * 0.001   ;determine the mole of hydroxide
  set M-B-l M-OH-l
  set M-BH-l M-OH-l
  set current-conc-BH-l (M-BH-l / (vol-1-l * 0.001))  ;determine initial conjugate acid concentration
  set current-conc-B-l 0                       ;there is no base molecule
  set current-Conc-H-l 10 ^ (-14) / current-conc-OH-l          ;calculate the concentration of H+
  set M-H-l current-Conc-H-l * vol-1-l * 0.001                 ;calculate exisitng mole of H+

  set num-H-l round (1000 * (1.3895 ^ (-1 * current-ph-l)))     ;find the amount of visual H+
  set num-OH-l round (10000 / (num-H-l))                        ;find the amount of visual OH-

  if Hide-base-molecule-and-conjugate-acid? = false
   [create-BHs num-OH-l [set-tt-properties-l set size 1.25 set color 62]]

  if Hide-hydronium-and-hydroxide? = false
  [set num-H-l round (1000 * (1.3895 ^ (-1 * current-ph-l)))     ;find the amount of visual H+
   set num-OH-l round (10000 / (num-H-l))                        ;find the amount of visual OH-
   create-h3os num-H-l [set-tt-properties-l set size 1.25 ]
   create-ohs num-OH-l [set-tt-properties-l set size 1.25 set color 85]]
end 

to set-NH3

  set kb 1.8 * (10 ^ -5)
  set vol-1-r 100
  set vol-titrant-r 0
  set current-conc-OH-r 10 ^ (- (14 - Starting-pH))
  set current-ph-r Starting-pH
  set current-conc-B-r (current-conc-OH-r * (current-conc-OH-r - kb) / kb)  ;determine initial Base concentration
  set current-conc-BH-r current-conc-OH-r  ;determine initial conjugate acid concentration
  set M-B-r current-conc-B-r * vol-1-r * 0.001   ;determine the mole of base
  set M-OH-r current-conc-OH-r * vol-1-r * 0.001   ;determine the mole of OH-
  set M-BH-r M-OH-r

  if Hide-base-molecule-and-conjugate-acid? = false
  [set num-B-r round (2500 * sqrt (sqrt (M-B-r)))
   set num-BH-r round (100 * sqrt (sqrt (M-BH-r)))
   create-Bs num-B-r [set-tt-properties-r set size 1.25 set color 42]
   create-BHs num-BH-r[set-tt-properties-r set size 1.25 set color 62]
   set unit-num-b (M-b-r / num-b-r)]

  if Hide-hydronium-and-hydroxide? = false
  [set num-H-r round (1000 * (1.3895 ^ (-1 * current-ph-r)))     ;find the amount of visual H+
   set num-OH-r round (10000 / (num-H-r))                        ;find the amount of visual OH-
   create-h3os num-H-r [set-tt-properties-r set size 1.25 ]
   create-ohs num-OH-r [set-tt-properties-r set size 1.25 set color 85]]
end 


;;;;;;;;;;;;;;;;;;;;;;;;;
;;                     ;;
;;  GO procedures      ;;
;;                     ;;
;;;;;;;;;;;;;;;;;;;;;;;;;

to go
  move

 (ifelse
    Choose-a-test = "Strong Acid and Acidic Buffer"
     [if current-conc-BH-r != 0 [setup]

      titration-HCl
      titration-acetic-acid

      (ifelse
        Hide-acid-molecule-and-conjugate-base? = true and count a-s > 0
         [if any? a-s [ask a-s [die]] if any? has [ask has [die]]]
        Hide-acid-molecule-and-conjugate-base? = false and count a-s > 0
         [dissociation-a]
        Hide-acid-molecule-and-conjugate-base? = false and count a-s <= 0
         [ ;right box
            set M-HA-1-r (current-conc-HA-r * vol-1-r * 0.001)
            let num-HA-to-be round (M-HA-1-r / unit-num-ha)
            create-has num-HA-to-be [set-tt-properties-r set size 1.25 set color 116.5]
            create-a-s (num-HA-r - num-HA-to-be + num-A-r)[set-tt-properties-r set size 1.25 set color 113.5]

           ; left box
            create-a-s round (1000 * (1.3895 ^ ( - Starting-pH))) [set-tt-properties-l set size 1.25 set color 113.5]])

   (ifelse
    Hide-hydronium-and-hydroxide? = true and count OHs > 0
    [ask h3os [die] ask ohs [die]]
    Hide-hydronium-and-hydroxide? = false and count ohs > 0
    [acid-base-equilibrium]
    Hide-hydronium-and-hydroxide? = false and count ohs <= 0
    [;left box
     set num-H-l round (1000 * (1.3895 ^ (-1 * current-pH-l)))
     set num-OH-l round (10000 / (num-H-l))
     create-h3os num-H-l [set-tt-properties-l set size 1.25 ]
     create-ohs num-OH-l [set-tt-properties-l set size 1.25 set color 85]

     ;right box
     set num-H-r round (1000 * (1.3895 ^ (-1 * current-pH-r)))
     set num-OH-r round (10000 / (num-H-r))
     create-h3os num-H-r [set-tt-properties-r set size 1.25 ]
     create-ohs num-OH-r [set-tt-properties-r set size 1.25 set color 85]
    ])

     if (vol-titrant-l + vol-titrant-r) / 2  >= (Total-mL-of-titrant-added - 0.05) [user-message "Have added the specified amount of titrant." stop]
    ]

    Choose-a-test = "Strong Base and Alkaline Buffer"
    [ if current-conc-A-r != 0 [setup]

      titration-NaOH
      titration-NH3

  (ifelse
    Hide-base-molecule-and-conjugate-acid? = true and count BHs > 0
      [if any? BHs [ask BHs [die]] if any? Bs [ask Bs [die]]]
    Hide-base-molecule-and-conjugate-acid? = false and count BHs > 0
      [dissociation-b]
    Hide-base-molecule-and-conjugate-acid? = false and count BHs <= 0
    [;right box
      set M-B-1-r (current-conc-B-r * vol-1-r * 0.001)
      let num-B-to-be round (M-B-1-r / unit-num-b)
      create-bs num-b-to-be [set-tt-properties-r set size 1.25 set color 42]
      create-BHs (num-b-r - num-b-to-be + num-BH-r)[set-tt-properties-r set size 1.25 set color 62]
      ;left box
       create-BHs round (1000 * (1.3895 ^ ( - Starting-pH))) [set-tt-properties-l set size 1.25 set color 62]])

   (ifelse
    Hide-hydronium-and-hydroxide? = true and count OHs > 0
      [ask h3os [die] ask ohs [die]]
    Hide-hydronium-and-hydroxide? = false and count ohs > 0
       [acid-base-equilibrium]
    Hide-hydronium-and-hydroxide? = false and count ohs <= 0
     [;left box
      set num-H-l round (1000 * (1.3895 ^ (-1 * current-pH-l)))
      set num-OH-l round (10000 / (num-H-l))
      create-h3os num-H-l [set-tt-properties-l set size 1.25 ]
      create-ohs num-OH-l [set-tt-properties-l set size 1.25 set color 85]

      ;right box
      set num-H-r round (1000 * (1.3895 ^ (-1 * current-pH-r)))
      set num-OH-r round (10000 / (num-H-r))
      create-h3os num-H-r [set-tt-properties-r set size 1.25 ]
      create-ohs num-OH-r [set-tt-properties-r set size 1.25 set color 85]])
     if (vol-titrant-l + vol-titrant-r) / 2  >= (Total-mL-of-titrant-added - 0.05) [user-message "Have added the specified amount of titrant." stop]
  ])

  tick
end 

to move
  ask turtles with [breed != legends]    ;ask non-legend turtles
  [rt random 360                            ;rotate
    if [pcolor] of patch-at dx dy <= 92 and [pcolor] of patch-at dx dy >= 91.5    ;if the patch-ahead has the proper color
      [fd 0.5                                                                       ;move forward
       if ycor < 4 [set ycor 4]                                                   ;if ycor is low, put ycor higher
  ]]
end 

to acid-base-equilibrium

  ;left box
  set num-H-l round (1000 * (1.3895 ^ (-1 * current-pH-l)))
  set num-OH-l round (10000 / (num-H-l))

  let current-H-l count H3Os with [xcor < 33]
  let current-OH-l count OHs with [xcor < 33]

  (ifelse
    (num-H-l) > current-H-l
     [create-h3os abs ((num-H-l) - current-H-l) [set-tt-properties-l set size 1.25]]
    (num-H-l) < current-H-l
    [ask n-of abs ((num-H-l) - current-H-l) h3os with [xcor < 33][die]])

   (ifelse
    (num-OH-l) > current-OH-l
    [create-ohs abs ((num-OH-l) - current-OH-l) [set-tt-properties-l set size 1.25 set color 85]]
    (num-OH-l) < current-OH-l
    [ask n-of abs ((num-OH-l) - current-OH-l) OHs with [xcor < 33] [die]])

  ;right box
   set num-H-r round (1000 * (1.3895 ^ (-1 * current-pH-r)))
   set num-OH-r round (10000 / (num-H-r))

  let current-H-r count H3Os with [xcor > 35]
  let current-OH-r count OHs with [xcor > 35]

  (ifelse
    (num-H-r) > current-H-r
     [create-h3os abs ((num-H-r) - current-H-r) [set-tt-properties-r set size 1.25]]
    (num-H-r) < current-H-r
    [ask n-of abs ((num-H-r) - current-H-r) h3os with [xcor > 35][die]])

   (ifelse
    (num-OH-r) > current-OH-r
    [create-ohs abs ((num-OH-r) - current-OH-r) [set-tt-properties-r set size 1.25 set color 85]]
    (num-OH-r) < current-OH-r
    [ask n-of abs ((num-OH-r) - current-OH-r) OHs with [xcor > 35] [die]])
end 

to dissociation-b
  set M-B-1-r (current-conc-b-r * vol-1-r * 0.001)
  let num-b-to-be round (M-b-1-r / unit-num-b)
  let current-num-b count bs with [xcor > 35]

  if current-num-b > num-b-to-be
   [if any? bs with [xcor > 35]
      [ask up-to-n-of (current-num-b - num-b-to-be) bs with [xcor > 35] [set breed bhs set color 62]]]

  let T-of-tick Titrant-concentration * 0.001 * Titrant-dose   ;calculate the added mole of H+ in this tick
  if M-B-r - M-T-r <= -0.5 * t-of-tick
    [if any? bs with [xcor > 35] [ask bs with [xcor > 35] [set breed bhs set color 62]]]
end 

to dissociation-a

  set M-HA-1-r (current-conc-HA-r * vol-1-r * 0.001)
  let num-HA-to-be round (M-HA-1-r / unit-num-ha)
  let current-num-ha count has with [xcor > 35]

  if current-num-ha > num-HA-to-be
   [if any? Has with [xcor > 35]
      [ask up-to-n-of (current-num-ha - num-HA-to-be) has with [xcor > 35] [set breed a-s set color 113]]]

  let T-of-tick Titrant-concentration * 0.001 * Titrant-dose   ;calculate the added mole of OH- in this tick
  if M-HA-r - M-T-r <= -0.5 * t-of-tick
    [if any? Has with [xcor > 35] [ask has with [xcor > 35] [set breed a-s set color 113]]]
end 

to titration-NaOH
     set current-Conc-H-l 10 ^ (-14) / current-conc-OH-l      ;calculate the concentration of H+
     set M-H-l current-Conc-H-l * (vol-1-l) * 0.001             ;calculate exisitng mole of H+
     set vol-titrant-l vol-titrant-l + Titrant-dose               ;increase Titrant volume
     set vol-1-l vol-1-l + Titrant-dose                           ;increase total volume
     let T-of-tick Titrant-concentration * 0.001 * Titrant-dose   ;calculate the added mole of H+ in this tick
     set M-T-l (M-T-l + t-of-tick)                                ;update total mole of titant

    (ifelse
       current-conc-OH-l >= 10 ^ (-7)                         ;if base + acid
        [(ifelse
          M-B-l > M-T-l                                          ;if more OH- than H+
          [set current-conc-OH-l (M-B-l - M-T-l) / (vol-1-l * 0.001)              ;calculate the concentration of OH-
           ifelse current-conc-OH-l > 10 ^ (-6)
            [set current-ph-l (14 - (- log current-conc-OH-l 10))]                   ;calculate the ph
            [set current-conc-OH-l (10 ^ (-7) + current-conc-OH-l)          ;consider water self-ionizaiton
             set current-ph-l (14 - (- log current-conc-OH-l 10))]]                 ; find current pH

          M-B-l < M-T-l
          [set M-H-l (M-T-l - M-B-l)                              ;if more H+ than OH-,calculate left mole of H+
           set current-conc-H-l M-H-l / (vol-1-l * 0.001)             ;calculate the concentration of OH-
           ifelse current-conc-H-l > 10 ^ (-6)
            [set current-ph-l (- log current-conc-H-l 10)]       ;calculate the concentration of H+
            [set current-conc-H-l ((10 ^ (-7) + current-conc-H-l))  ;consider water self-ionizaiton
             set current-ph-l (- log current-conc-H-l 10)]]         ;calculate the concentration of H+

          M-B-l = M-T-l
          [set current-conc-H-l 10 ^ (-7) set current-ph-l (- log current-conc-H-l 10)])
        ]

       current-conc-OH-l < 10 ^ (-7)                                 ;if acid + acid
        [let total-H-l (M-H-l + T-of-tick)                                ;calculate the total mole of H+
         set current-conc-H-l total-H-l / (vol-1-l * 0.001)           ;calculate the concentration of OH-
        set current-ph-l (- log current-conc-H-l 10)])               ;Find ph
end 

to titration-NH3
     set vol-titrant-r vol-titrant-r + Titrant-dose               ;increase Titrant volume
     set vol-1-r vol-1-r + Titrant-dose                           ;increase total volume
     let T-of-tick Titrant-concentration * 0.001 * Titrant-dose                     ;calculate the added mole of OH- in this tick
     set M-T-r (M-T-r + t-of-tick)                                ;update total mole of titant


 (ifelse
      (M-B-r - M-T-r)  >= T-of-tick * 0.5                                     ;if more base (half tick mole) than H+, i.e., before the equivalent point
      [set current-conc-B-r (M-B-r - M-T-r) / (vol-1-r * 0.001)             ;update base concentration
       ifelse  ((M-BH-r + M-T-r) / (vol-1-r * 0.001)) -  (M-T-r / (vol-1-r * 0.001)) > 0.0008   ;update BH concentration. consider the initial BH concentration
        [set current-conc-BH-r ((M-BH-r + M-T-r) / (vol-1-r * 0.001))]
        [set current-conc-BH-r (M-T-r / (vol-1-r * 0.001))]
       set current-conc-OH-r (kb * current-conc-B-r / current-conc-BH-r)  ;find current OH- concentration
       set current-ph-r (14 - (- log current-conc-OH-r 10))]                 ; find current pH

      M-B-r - M-T-r < T-of-tick * 0.5  and  M-B-r - M-T-r > -0.5 * T-of-tick                    ;if at the equivalent point
      [set current-conc-BH-r (M-B-r / (vol-1-r * 0.001))                                ;update A- concentration
       let ka-r (10 ^ (-14) / kb)
       set current-conc-H-r (-0.5 * (ka-r - sqrt (ka-r * ka-r + 4 * ka-r * current-conc-BH-r)))  ;find H+ concentration using Ka
       set current-pH-r (- log current-conc-H-r 10)                                      ;find current ph using pH
       set current-conc-b-r current-conc-h-r]                                    ;update Base molecule concentration

      M-B-r - M-T-r <= -0.5 * T-of-tick                                          ; if after the equivalent point
      [set current-conc-b-r 0                                              ;update Base molecule concentration
       set current-conc-BH-r (M-B-r) / (vol-1-r * 0.001)                   ;update BH concentration
       set current-conc-H-r ((M-T-r - M-B-r) / (vol-1-r * 0.001))                ; find H+ concentration
       set current-ph-r (- log current-conc-H-r 10)])                        ;find current ph using pOH
end 

to titration-HCl
     set current-Conc-OH-l 10 ^ (-14) / current-conc-H-l          ;calculate the concentration of OH-
     set M-OH-l current-Conc-OH-l * (vol-1-l) * 0.001   ;calculate exisitng mole of OH-
     set vol-titrant-l vol-titrant-l + Titrant-dose               ;increase Titrant volume
     set vol-1-l vol-1-l + Titrant-dose                           ;increase total volume
     let T-of-tick Titrant-concentration * 0.001 * Titrant-dose   ;calculate the added mole of OH- in this tick
     set M-T-l (M-T-l + t-of-tick)                                ;update total mole of titant

    (ifelse
       current-conc-H-l >= 10 ^ (-7)                         ;if acid + base
        [(ifelse
          M-HA-l > M-T-l                                          ;if more H+ than OH-
          [set current-conc-H-l (M-HA-l - M-T-l) / (vol-1-l * 0.001)              ;calculate the concentration of H+
           set current-conc-A-l (M-HA-l / (vol-1-l * 0.001))
           ifelse current-conc-H-l > 10 ^ (-6)
            [set current-ph-l (- log current-conc-H-l 10)]                   ;calculate the ph
            [set current-conc-H-l (10 ^ (-7) + current-conc-H-l);consider water self-ionizaiton
             set current-ph-l (- log current-conc-H-l 10)]]                  ; find current pH


          M-HA-l < M-T-l
          [set M-OH-l (M-T-l - M-HA-l)                              ;if more OH- than H+,calculate left mole of OH-
           set current-conc-OH-l M-OH-l / (vol-1-l * 0.001)             ;calculate the concentration of OH-
           set current-conc-A-l (M-HA-l / (vol-1-l * 0.001))
           ifelse current-conc-OH-l > 10 ^ (-6)
            [set current-conc-H-l 10 ^ (-14) / current-conc-OH-l set current-ph-l (- log current-conc-H-l 10)]       ;calculate the concentration of H+
            [set current-conc-OH-l (10 ^ (-7) + current-conc-OH-l)           ;consider water self-ionizaiton
             set current-conc-H-l 10 ^ (-14) / current-conc-OH-l set current-ph-l (- log current-conc-H-l 10)]]         ;calculate the concentration of H+

          M-HA-l = M-T-l
          [set current-conc-A-l (M-HA-l / (vol-1-l * 0.001))
           set current-conc-H-l 10 ^ (-7) set current-ph-l (- log current-conc-H-l 10)])
           ]

       current-conc-H-l < 10 ^ (-7)                                 ;if base + base
        [set current-conc-A-l (M-HA-l / (vol-1-l * 0.001))
         let total-OH-l (M-OH-l + T-of-tick)                                ;calculate the total mole of OH-
         set current-conc-OH-l total-OH-l / (vol-1-l * 0.001)           ;calculate the concentration of OH-
         set current-conc-H-l 10 ^ (-14) / current-conc-OH-l           ;calculate the concentration of H+
         set current-ph-l (- log current-conc-H-l 10)])               ;Find ph
end 

to titration-acetic-acid
     set vol-titrant-r vol-titrant-r + Titrant-dose               ;increase Titrant volume
     set vol-1-r vol-1-r + Titrant-dose                           ;increase total volume
     let T-of-tick Titrant-concentration * 0.001 * Titrant-dose  ;calculate the added mole of OH- in this tick
     set M-T-r (M-T-r + t-of-tick)                                ;update total mole of titant


 (ifelse
      M-HA-r - M-T-r > 0.5 * t-of-tick                                             ;if more HA than OH-, i.e., before the equivalent point
      [set current-conc-HA-r (M-HA-r - M-t-r) / (vol-1-r * 0.001)             ;update HA concentration
      ifelse  ((M-A-r + M-T-r) / (vol-1-r * 0.001)) -  (M-T-r / (vol-1-r * 0.001)) > 0.0008     ;update A- concentration. consider the initial A concentration
         [set current-conc-A-r ((M-A-r + M-T-r) / (vol-1-r * 0.001))]
         [set current-conc-A-r (M-T-r / (vol-1-r * 0.001))]
       set current-conc-H-r (ka * current-conc-HA-r / current-conc-A-r)  ;find current H+ concentration
       set current-ph-r (- log current-conc-H-r 10)]                 ; find current pH

      M-HA-r - M-T-r <= 0.5 * t-of-tick and M-HA-r - M-T-r > -0.5 * t-of-tick                  ;if at the equivalent point
      [set current-conc-A-r (M-HA-r / (vol-1-r * 0.001))  ;update A- concentration
       let kb-r (10 ^ (-14) / ka)
       set current-conc-OH-r (-0.5 * (kb-r - sqrt (kb-r * kb-r + 4 * kb-r * current-conc-A-r))) ;find OH- concentration using Kb
       set current-pOH-r (- log current-conc-OH-r 10)            ;find current ph using pOH
       set current-ph-r (14 - current-pOH-r)            ;find current ph using pOH
       set current-conc-HA-r current-conc-OH-r]         ;update HA concentration


     M-HA-r - M-T-r <= -0.5 * t-of-tick                                   ; if after the equivalent point
      [set current-conc-HA-r 0                                          ;update HA concentration
       set current-conc-A-r (M-HA-r / (vol-1-r * 0.001))                    ;update A- concentration
       set current-conc-OH-r ((M-T-r - M-HA-r) / (vol-1-r * 0.001))           ; find OH- concentration
       set current-ph-r (14 - (- log current-conc-OH-r 10))])             ;find current ph using pOH
end
There are 3 versions of this model.
Uploaded by	When	Description	Download
lin xiang	over 1 year ago	Minor adjustment	Download this version
lin xiang	over 1 year ago	Fix plotting bugs	Download this version
lin xiang	over 1 year ago	Initial upload	Download this version
Attached files

File	Type	Description	Last updated
Buffer Titration.png	preview	Model Preview	over 1 year ago, by lin xiang	Download
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