IMoS v1.10 RESULTS FILE 
 

File: AnalIainb.xlsx          Molecule: Tryphenylene

Number of atoms: 30
Molecular Weight:  55000.00 Da
Total Charge: 1.000003e+00


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 10000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for Tryphenylene is 175.5156 A^2 and the Mobility is 1.2645  cm^2/Vs.
Time taken is a mere 0.35583 seconds 


File: AnalIainb.xlsx          Molecule: NEthylaniline

Number of atoms: 21
Molecular Weight:    122.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 10000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for NEthylaniline is 151.7663 A^2 and the Mobility is 1.6211  cm^2/Vs.
Time taken is a mere 0.26323 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: 3.003430e+02 K
Pressure: 101325 Pa

Lennard Jones parameters 
Atom   eps(J*10^21)     sigma(A)
---------------------------------
H      1.1500000000  3.6800000000
C      0.2125213200  3.0126000000
O      0.1717344000  2.4344000000
N      0.2361348000  3.3473000000
F      0.1717344000  2.4344000000
Cs     0.2833617600  4.0167600000
Na     0.2146680000  3.0430000000
Cl     0.2146680000  3.0430000000
I      0.2146680000  3.0430000000
K      0.2146680000  3.0430000000
Rb     0.2146680000  3.0430000000
P      0.2146680000  3.0430000000
Ca     0.2146680000  3.0430000000
Li     0.2146680000  3.0430000000
S      0.2146680000  3.0430000000
Other  0.2146680000  3.0430000000


           SUMMARY

COLLISION
CROSS SECTION     MOBILITY
     (A^2)        (cm^2/Vs)
---------------------------
  175.515633      1.264506 
  151.766291      1.621120 


                            AnalIainb.xlsx - Sheet #1
       x             y            z        Radius        Charge                  Atom
---------------------------------------------------------------------------------------
   -0.037000     2.847000     0.000000    1.70000    -0.2335540000                12 
    0.878000     3.424000     0.000000    1.10000     0.1696540000                 1 
   -1.241000     3.538000     0.000000    1.70000     0.0164670000                12 
   -1.236000     4.623000     0.000000    1.10000     0.1477940000                 1 
   -2.472000     2.840000     0.000000    1.70000    -0.1059910000                12 
   -3.409000     3.388000     0.000000    1.10000     0.1617550000                 1 
   -2.471000     1.468000     0.000000    1.70000    -0.1649070000                12 
   -3.421000     0.953000     0.000000    1.10000     0.1626630000                 1 
   -2.478000    -1.456000     0.000000    1.70000    -0.1645830000                12 
   -3.426000    -0.936000     0.000000    1.10000     0.1626320000                 1 
   -2.487000    -2.828000     0.000000    1.70000    -0.1060860000                12 
   -3.426000    -3.371000     0.000000    1.10000     0.1617320000                 1 
   -1.259000    -3.531000     0.000000    1.70000     0.0156690000                12 
   -1.259000    -4.617000     0.000000    1.10000     0.1479830000                 1 
   -0.051000    -2.847000     0.000000    1.70000    -0.2313680000                12 
    0.860000    -3.429000     0.000000    1.10000     0.1689700000                 1 
    2.504000    -1.391000     0.000000    1.70000    -0.1004450000                12 
    2.535000    -2.473000     0.000000    1.10000     0.1490260000                 1 
    3.721000    -0.705000     0.000000    1.70000    -0.0896240000                12 
    4.653000    -1.261000     0.000000    1.10000     0.1586980000                 1 
    3.725000     0.687000     0.000000    1.70000    -0.0888260000                12 
    4.659000     1.238000     0.000000    1.10000     0.1585220000                 1 
    2.511000     1.379000     0.000000    1.70000    -0.1036130000                12 
    2.547000     2.461000     0.000000    1.10000     0.1500950000                 1 
    0.008000     1.442000     0.000000    1.70000     0.1410250000                12 
   -1.249000     0.719000     0.000000    1.70000     0.0847350000                12 
   -1.252000    -0.713000     0.000000    1.70000     0.0837650000                12 
    0.000000    -1.442000     0.000000    1.70000     0.1406790000                12 
    1.267000    -0.713000     0.000000    1.70000     0.0017150000                12 
    1.271000     0.707000     0.000000    1.70000     0.0054210000                12 


                            AnalIainb.xlsx - Sheet #2
       x             y            z        Radius        Charge                  Atom
---------------------------------------------------------------------------------------
    0.601000     1.113000    -0.531000    1.70000    -0.2353780000                12 
    1.915000     1.267000    -0.082000    1.70000    -0.0368450000          1     12 
    0.028000    -0.155000    -0.479000    1.70000     0.1903190000                12 
    2.625000     0.166000     0.404000    1.70000    -0.1136680000        122     12 
    0.716000    -1.269000    -0.003000    1.70000    -0.1924850000                12 
    2.028000    -1.098000     0.442000    1.70000    -0.0650150000                12 
   -1.373000    -0.332000    -0.948000    1.55000    -0.4801540000                14 
   -2.441000    -0.504000     0.143000    1.70000     0.1944770000                12 
   -2.604000     0.753000     0.978000    1.70000    -0.3500800000                12 
    0.049000     1.968000    -0.913000    1.10000     0.1692130000                 1 
    2.381000     2.246000    -0.117000    1.10000     0.1510160000                 1 
    3.646000     0.291000     0.749000    1.10000     0.1582860000                 1 
    0.254000    -2.253000     0.018000    1.10000     0.1709160000                 1 
    2.583000    -1.954000     0.811000    1.10000     0.1542010000                 1 
   -1.414000    -1.146000    -1.570000    1.10000     0.3599880000                 1 
   -3.360000    -0.767000    -0.387000    1.10000     0.0664830000                 1 
   -2.119000    -1.360000     0.739000    1.10000     0.0747850000                 1 
   -1.686000     1.013000     1.512000    1.10000     0.1380680000                 1 
   -2.922000     1.608000     0.372000    1.10000     0.1182840000                 1 
   -3.384000     0.572000     1.722000    1.10000     0.1467120000                 1 
   -1.630000     0.474000    -1.527000    1.10000     0.3808760000                 1 


                        IMoS.cla
--------------------------------------------------------------
excelfile          Savefile           Gas
/filefolder/AnalIainb.xlsx /Optimizer/savefolder/300_1_1_1.txt       N2

interface 0 0
fromvalue 1
tovalue 2
Charge 1
Mgas 28
radgas 1.5
Polarizability 1.7
Pressure 101325
Mweight 55000
Temperature 300.343
NrotationsPA 500
NgastotalEHSS 300000
NgastotalTM 10000
Acommodation 0
reemvel 6
PA 0
EHSS/DHSS 0
TM 1
LennardJones 1
qpol 0
TDHSS 0
seed 17
Numthreads 11
Repeatseed 1
