7
« on: August 29, 2020, 04:07:21 AM »
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