The absorption of ions stuck at a certain number

[Haolong]

Hello Dr. Dubbeldam,

I am trying to simulate the absorption of ions. One of the outputs are shown as below.

It shows that the number of ions stuck at 201 (or some other number in other outputs). Meanwhile the number of water atoms keep increasing at each step.

Is the RASPA stuck in simulating the ions here? Or it's working but I can't see from the number of ions?

Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0, density:   0.00000 [kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 0/1/0 (average   0.00000/  1.00000), density:   0.00000 (average   0.00000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average   1.72934/  1.00000), density: 438.22578 (average   3.77035) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average   8.15732/  1.00000), density: 438.22578 (average  17.78482) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average  14.18356/  1.00000), density: 438.22578 (average  30.92339) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average  19.84458/  1.00000), density: 438.22578 (average  43.26570) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average  25.17260/  1.00000), density: 438.22578 (average  54.88200) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average  30.19617/  1.00000), density: 438.22578 (average  65.83453) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average  34.94065/  1.00000), density: 438.22578 (average  76.17858) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average  39.42868/  1.00000), density: 438.22578 (average  85.96351) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average  43.68050/  1.00000), density: 438.22578 (average  95.23345) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average  47.71429/  1.00000), density: 438.22578 (average 104.02801) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average  51.54638/  1.00000), density: 438.22578 (average 112.38285) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average  55.19155/  1.00000), density: 438.22578 (average 120.33014) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average  58.66313/  1.00000), density: 438.22578 (average 127.89900) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average  61.97326/  1.00000), density: 438.22578 (average 135.11581) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average  65.13292/  1.00000), density: 438.22578 (average 142.00460) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average  68.15215/  1.00000), density: 438.22578 (average 148.58722) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average  71.04012/  1.00000), density: 438.22578 (average 154.88364) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average  73.80519/  1.00000), density: 438.22578 (average 160.91213) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average  76.45506/  1.00000), density: 438.22578 (average 166.68944) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average  78.99677/  1.00000), density: 438.22578 (average 172.23094) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average  81.43681/  1.00000), density: 438.22578 (average 177.55079) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average  83.78116/  1.00000), density: 438.22578 (average 182.66201) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average  86.03535/  1.00000), density: 438.22578 (average 187.57665) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average  88.20447/  1.00000), density: 438.22578 (average 192.30584) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average  90.29326/  1.00000), density: 438.22578 (average 196.85987) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average  92.30609/  1.00000), density: 438.22578 (average 201.24830) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average  94.24703/  1.00000), density: 438.22578 (average 205.48000) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average  96.11988/  1.00000), density: 438.22578 (average 209.56322) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average  97.92814/  1.00000), density: 438.22578 (average 213.50565) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average  99.67510/  1.00000), density: 438.22578 (average 217.31443) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average 101.36384/  1.00000), density: 438.22578 (average 220.99626) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average 102.99720/  1.00000), density: 438.22578 (average 224.55737) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average 104.57788/  1.00000), density: 438.22578 (average 228.00360) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average 106.10838/  1.00000), density: 438.22578 (average 231.34044) kg/m^3]
Component 1 (Cl), current number of integer/fractional/reaction molecules: 201/1/0 (average 107.59105/  1.00000), density: 438.22578 (average 234.57300) kg/m^3]

Kind regards
Haolong

[David Dubbeldam]

Adsorption of ions is very difficult because the the molecule is charged. Net-charge is not allowed in a real periodic system.

[Haolong]

Dear Dubbeldam,

Thanks a lot for your reply, I am trying to do the Adsorption of ions by introducing pseudo molecules which have extremely low bond connection between each other to insert the ions as pair into the system. In this way, the charge issue could be solved hopefully. Do you think this is reasonable?

Kind regards,
Haolong

[Haolong]

Dear Dubbeldam,

If this isn't reasonable, do you think it's possible for us to modify the source code to achieve our goal to simulate ions in condense system?

Thanks a lot!

Kind regards,
Haolong