IMoS v1.12 RESULTS FILE 
 

File: AnalIainb.xlsx          Molecule: Acetaminophen

Number of atoms: 21
Molecular Weight:    152.00 Da
Total Charge: 1

The TM Method used is High Field
Performing TMLJ calculations for: AnalIainb.xlsx and molecule Acetaminophen.

Results
---------------------------------
Teff               = 305.00K
Mobility           = 1.7731 cm2/Vs
Effective Mobility = 1.7790 cm2/Vs
Reduced mobility   = 1.593199 cm2/Vs
<En>1              = 6.97
<Tb>1              = 310.43

Teff               = 320.00K
Mobility           = 1.7669 cm2/Vs
Effective Mobility = 1.8599 cm2/Vs
Reduced mobility   = 1.587629 cm2/Vs
<En>1              = 27.99
<Tb>1              = 406.86

Teff               = 340.00K
Mobility           = 1.7576 cm2/Vs
Effective Mobility = 1.9657 cm2/Vs
Reduced mobility   = 1.579237 cm2/Vs
<En>1              = 42.21
<Tb>1              = 535.43

Teff               = 380.00K
Mobility           = 1.7485 cm2/Vs
Effective Mobility = 2.1857 cm2/Vs
Reduced mobility   = 1.571099 cm2/Vs
<En>1              = 61.64
<Tb>1              = 792.57

Teff               = 450.00K
Mobility           = 1.7179 cm2/Vs
Effective Mobility = 2.5430 cm2/Vs
Reduced mobility   = 1.543594 cm2/Vs
<En>1              = 86.96
<Tb>1              = 1242.57

Teff               = 600.00K
Mobility           = 1.6465 cm2/Vs
Effective Mobility = 3.2498 cm2/Vs
Reduced mobility   = 1.479456 cm2/Vs
<En>1              = 129.19
<Tb>1              = 2206.86

Teff               = 800.00K
Mobility           = 1.5522 cm2/Vs
Effective Mobility = 4.0847 cm2/Vs
Reduced mobility   = 1.394674 cm2/Vs
<En>1              = 177.39
<Tb>1              = 3492.57

Teff               = 1200.00K
Mobility           = 1.3921 cm2/Vs
Effective Mobility = 5.4951 cm2/Vs
Reduced mobility   = 1.250813 cm2/Vs
<En>1              = 265.85
<Tb>1              = 6064.00

Teff               = 1600.00K
Mobility           = 1.2705 cm2/Vs
Effective Mobility = 6.6869 cm2/Vs
Reduced mobility   = 1.141573 cm2/Vs
<En>1              = 350.32
<Tb>1              = 8635.43

Teff               = 2000.00K
Mobility           = 1.1779 cm2/Vs
Effective Mobility = 7.7493 cm2/Vs
Reduced mobility   = 1.058362 cm2/Vs
<En>1              = 432.26
<Tb>1              = 11206.86

Teff               = 5000.00K
Mobility           = 0.8376 cm2/Vs
Effective Mobility = 13.7770 cm2/Vs
Reduced mobility   = 0.752637 cm2/Vs
<En>1              = 1011.46
<Tb>1              = 30492.57

Teff               = 10000.00K
Mobility           = 0.6377 cm2/Vs
Effective Mobility = 20.9779 cm2/Vs
Reduced mobility   = 0.573010 cm2/Vs
<En>1              = 1908.99
<Tb>1              = 62635.43

Teff               = 20000.00K
Mobility           = 0.4843 cm2/Vs
Effective Mobility = 31.8592 cm2/Vs
Reduced mobility   = 0.435117 cm2/Vs
<En>1              = 3583.06
<Tb>1              = 126921.14

Summary of all the calculations:
Ion           Teff       CCS         E/n1        E/n2        E/n3        E/n4        <Ko1>       <Ko2>       <Ko3>       <Ko4>     
              (K)        (A2)        (Td)        (Td)        (Td)        (Td)        (cm2/Vs)    (cm2/Vs)    (cm2/Vs)    (cm2/Vs)   
-----------------------------------------------------------------------------------------------------------------------------------
Acetaminophen 305.00     136.8108    6.9727      6.9722      6.9722      6.9722      1.5932      1.5933      1.5933      1.5933      
Acetaminophen 320.00     134.0343    27.9886     27.9689     27.9690     27.9690     1.5876      1.5890      1.5890      1.5890      
Acetaminophen 340.00     130.7234    42.2060     42.1350     42.1359     42.1358     1.5792      1.5826      1.5826      1.5826      
Acetaminophen 380.00     124.2924    61.6416     61.3764     61.3781     61.3768     1.5711      1.5797      1.5797      1.5796      
Acetaminophen 450.00     116.2521    86.9589     86.1553     86.1457     86.1377     1.5436      1.5619      1.5624      1.5620      
Acetaminophen 600.00     105.0419    129.1857    126.5670    126.4086    126.3422    1.4795      1.5190      1.5221      1.5210      
Acetaminophen 800.00     96.4990     177.3940    171.6044    170.9870    170.7279    1.3947      1.4562      1.4646      1.4630      
Acetaminophen 1200.00    87.8531     265.8473    252.7770    250.7219    249.7991    1.2508      1.3369      1.3551      1.3548      
Acetaminophen 1600.00    83.3636     350.3236    329.7407    326.0041    324.2672    1.1416      1.2373      1.2616      1.2633      
Acetaminophen 2000.00    80.4250     432.2645    404.0730    398.5462    395.9062    1.0584      1.1583      1.1866      1.1904      
Acetaminophen 5000.00    71.5270     1011.4614   928.9478    910.2003    901.0187    0.7526      0.8448      0.8782      0.8874      
Acetaminophen 10000.00   66.4321     1908.9938   1743.5590   1704.7034   1685.5349   0.5730      0.6484      0.6776      0.6869      
Acetaminophen 20000.00   61.8614     3583.0590   3259.5623   3181.9531   3143.3302   0.4351      0.4950      0.5191      0.5273      



LJTM calculation parameters:
---------------------------------

Number of loops (itn) = 100
Number of velocity points (inp) = 5
Number of random rotations and impact parameters (imp) = 60
Total Trajectories = 30000

Max time step = 1.00e-13 second
Min time step = 1.00e-16 second
Time step corrector = 100.00

Ratio of potential energy to kinetic energy at the starting of Traj (sw1) = 0.001000
Maximum value of [1-cosX] at b_max (cmin) = 0.000100
Seed = 13
Time taken is a mere 6.5214 seconds 

PARAMETERS USED: 

Gas: N2 
Reduction Coef: 1.000 
Molecular mass of Gas: 28.00 Da
Alpha polarization: 1.70 A3
Radius of gas: 1.50 A
Temperature: 304 K
Pressure: 101325 Pa

Lennard Jones parameters for basic 
Atom   eps(J*10^21)     sigma(A)
---------------------------------
H      0.4806000000  2.3000000000
C      0.7449300000  3.5000000000
O      0.9000000000  4.0000000000
N      1.3500000000  3.8400000000
F      0.1922400000  3.4000000000
Cs     0.5814000000  4.2008100000
Na     0.4167763200  3.5000000000
Cl     0.4167763200  3.5000000000
I      0.6300000000  5.4000000000
K      0.4167763200  3.5000000000
Rb     0.4167763200  3.5000000000
P      0.4167763200  3.5000000000
Ca     0.4167763200  3.5000000000
Li     0.4167763200  3.5000000000
S      0.4167763200  3.5000000000
Other  0.4167763200  3.5000000000


                            AnalIainb.xlsx - Sheet #4
       x             y            z        Radius        Charge                  Atom
---------------------------------------------------------------------------------------
    0.149000     0.310000    -0.331000    1.70000     0.3508170000                12 
   -0.424000    -0.914000    -0.694000    1.70000    -0.2772420000          1     12 
   -0.628000     1.343000     0.197000    1.70000    -0.2373120000                12 
   -1.784000    -1.116000    -0.499000    1.70000    -0.1900710000        152     12 
   -1.993000     1.142000     0.388000    1.70000    -0.2780500000                12 
   -2.575000    -0.089000     0.043000    1.70000     0.4201720000                12 
   -3.889000    -0.356000     0.201000    1.52000    -0.5620820000                16 
    1.563000     0.544000    -0.568000    1.55000    -0.6023720000                14 
    2.557000    -0.024000     0.074000    1.70000     0.6844390000                12 
    2.383000    -0.951000     1.221000    1.70000    -0.4160540000                12 
    3.808000     0.196000    -0.264000    1.52000    -0.5001810000                16 
    1.789000     1.195000    -1.319000    1.10000     0.3912260000                 1 
    0.182000    -1.699000    -1.136000    1.10000     0.1892000000                 1 
   -0.177000     2.293000     0.467000    1.10000     0.1919660000                 1 
   -2.255000    -2.054000    -0.770000    1.10000     0.2029700000                 1 
   -2.601000     1.940000     0.805000    1.10000     0.1862040000                 1 
   -4.371000     0.399000     0.567000    1.10000     0.4471650000                 1 
    2.526000    -1.981000     0.874000    1.10000     0.1862730000                 1 
    1.392000    -0.859000     1.664000    1.10000     0.1497950000                 1 
    3.163000    -0.744000     1.959000    1.10000     0.1959390000                 1 
    3.941000     0.776000    -1.034000    1.10000     0.4671980000                 1 


                        IMoS.cla
--------------------------------------------------------------
excelfile          Savefile           Gas
AnalIainb.xlsx notsaved.txt       N2

DNRCustomRange 0 0
interface 0
fromvalue 4
tovalue 4
red_coef 1
Charge 1
radgas 1.5
Mgas 28
Pressure 101325
Mweight 152
Temperature 304
partialc 0
HandB 0
changethelines 55
Polarizability 1.7
NrotationsPA 500
NrotationsEHSS 3
NrotationsTM 3
NgastotalEHSS 300000
NgastotalTM 10000
Accommodation 0
Timestep 100
Boxdomain 16
Diffuse? 1
reemvel 1
Other 0
Simplify 0
PA 0
PATSA 0
EHSS/DHSS 0
TM 0
TDHSS 0
qpol 0
LennardJones 1
DTM 0
HEN 4
TeffRange 305
seed 13
Numthreads 7
Repeatseed 1
DragRG 1
