IMoS v1.10 RESULTS FILE 
 

File: AnalIainb.xlsx          Molecule: Tryphenylene

Number of atoms: 30
Molecular Weight:    228.00 Da
Total Charge: 1


Method used: Projected Area MC
Number of Orientations: 500 
Gas molecules per orientation: 0
The average collision cross section for Tryphenylene is 107.3718 A^2 and the Mobility is 2.203  cm^2/Vs.
Time taken is 0.1751 seconds 


Method used: EHSS/DHSS
Number of Orientations: 3 
Gas molecules per orientation: 300000
Accommodation coefficient: 0.00
Diffuse Scattering?: 1
Reemission_vel(mean): 639.11 m/s Elastic (mean)
The average collision cross section for Tryphenylene is 108.0448 A^2 and the Mobility is 2.1171  cm^2/Vs.
Time taken is a mere 0.8314 seconds 


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 300000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for Tryphenylene is 145.3663 A^2 and the Mobility is 1.6272  cm^2/Vs.
Time taken is a mere 11.5002 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 
Atom   eps(J*10^21)     sigma(A)
---------------------------------
H      0.4806000000  2.3000000000
C      0.7449300000  3.5000000000
O      0.6888600000  3.5000000000
N      0.9291600000  4.2000000000
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


           SUMMARY

COLLISION
CROSS SECTION     MOBILITY
     (A^2)        (cm^2/Vs)
---------------------------
  107.371831      2.203003 
  108.044755      2.117139 
  145.366279      1.627203 


                            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 
   -1.241000     3.538000     0.000000    1.70000     0.0164670000                12 
   -1.236000     4.623000     0.000000    1.10000     0.1477940000        228      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 


                        IMoS.cla
--------------------------------------------------------------
excelfile          Savefile           Gas
/filefolder/AnalIainb.xlsx /savefolder/Saveme.txt       N2

interface 0 0
fromvalue 1
tovalue 1
red_coef 1
Charge 1
radgas 1.5
Mgas 28
Pressure 101325
Mweight 228
Temperature 304
Polarizability 1.7
NrotationsPA 500
NrotationsEHSS 3
NrotationsTM 3
NgastotalEHSS 300000
NgastotalTM 300000
Accommodation 0
Timestep 100
Boxdomain 16
Diffuse? 1
reemvel 1
Other 0
Simplify 0
PA 1
EHSS/DHSS 1
TM 1
TDHSS 0
qpol 0
LennardJones 1
DTM 0
PATSA 0
seed 13
Numthreads 11
Repeatseed 1
