Difference between revisions of "Example selectivity"
From MKMCXX
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== Introduction == | == Introduction == | ||
In this example, we show how to calculate selectivities and how to perform a degree of selectivity control analysis. | In this example, we show how to calculate selectivities and how to perform a degree of selectivity control analysis. | ||
| + | |||
| + | == Input == | ||
| + | In this example, the following input file is used: | ||
| + | |||
| + | <pre> | ||
| + | &compounds | ||
| + | A; 0; 1 | ||
| + | E; 0; 0 | ||
| + | F; 0; 0 | ||
| + | A*; 1; 0 ; 1 | ||
| + | B*; 1; 0 ; 1 | ||
| + | C*; 1; 0 ; 1 | ||
| + | D*; 1; 0 ; 1 | ||
| + | E*; 1; 0 ; 1 | ||
| + | F*; 1; 0 ; 1 | ||
| + | *; 1; 1.0 | ||
| + | &reactions | ||
| + | # m^2 amu K sigma sticking J/mol | ||
| + | HK; {A} + {*} => {A*}; 1e-20; 1; 1; 1; 1; 80e3 ; 1 | ||
| + | HK; {E} + {*} => {E*}; 1e-20; 1; 1; 1; 1; 80e3 ; 1 | ||
| + | HK; {F} + {*} => {F*}; 1e-20; 1; 1; 1; 1; 80e3 ; 1 | ||
| + | # vf vb Eaf Eab | ||
| + | AR; {A*} => {B*}; 1e13; 1e13; 90e3; 90e3 ;1 | ||
| + | AR; {B*} => {C*}; 1e13; 1e13; 80e3; 90e3 ;1 | ||
| + | AR; {B*} => {D*}; 1e13; 1e13; 70e3; 80e3 ;1 | ||
| + | AR; {C*} => {E*}; 1e13; 1e13; 70e3; 120e3 ;1 | ||
| + | AR; {D*} => {F*}; 1e13; 1e13; 70e3; 90e3 ;1 | ||
| + | &settings | ||
| + | TYPE = SEQUENCERUN | ||
| + | PRESSURE = 1 | ||
| + | REAGENTS = {A} | ||
| + | KEYCOMPONENT = {F} | ||
| + | EACT=1 | ||
| + | ORDERS=1 | ||
| + | DRC=1 | ||
| + | TDRC=0 | ||
| + | DEBUG=1 | ||
| + | USETIMESTAMP=0 | ||
| + | &runs | ||
| + | 300; 1e6; 1e-10; 1e-10 | ||
| + | 350; 1e6; 1e-10; 1e-10 | ||
| + | 400; 1e6; 1e-10; 1e-10 | ||
| + | 450; 1e5; 1e-10; 1e-10 | ||
| + | 500; 1e4; 1e-10; 1e-10 | ||
| + | 550; 1e3; 1e-10; 1e-10 | ||
| + | 600; 1e2; 1e-10; 1e-10 | ||
| + | 650; 1e1; 1e-10; 1e-10 | ||
| + | 700; 1e1; 1e-10; 1e-10 | ||
| + | 750; 1e1; 1e-10; 1e-10 | ||
| + | 800; 1e0; 1e-10; 1e-10 | ||
| + | 850; 1e0; 1e-10; 1e-10 | ||
| + | 900; 1e0; 1e-10; 1e-10 | ||
| + | 950; 1e0; 1e-10; 1e-10 | ||
| + | 1000; 1e0; 1e-10; 1e-10 | ||
| + | 1100; 1e0; 1e-10; 1e-10 | ||
| + | 1200; 1e0; 1e-10; 1e-10 | ||
| + | 1300; 1e0; 1e-10; 1e-10 | ||
| + | 1400; 1e0; 1e-10; 1e-10 | ||
| + | 1500; 1e0; 1e-10; 1e-10 | ||
| + | 1600; 1e0; 1e-10; 1e-10 | ||
| + | 1700; 1e0; 1e-10; 1e-10 | ||
| + | 1800; 1e0; 1e-10; 1e-10 | ||
| + | 1900; 1e0; 1e-10; 1e-10 | ||
| + | 2000; 1e0; 1e-10; 1e-10 | ||
| + | &selectivity | ||
| + | species_balance; {A}; {E},{F} | ||
| + | </pre> | ||
Revision as of 19:36, 16 July 2017
Introduction
In this example, we show how to calculate selectivities and how to perform a degree of selectivity control analysis.
Input
In this example, the following input file is used:
&compounds
A; 0; 1
E; 0; 0
F; 0; 0
A*; 1; 0 ; 1
B*; 1; 0 ; 1
C*; 1; 0 ; 1
D*; 1; 0 ; 1
E*; 1; 0 ; 1
F*; 1; 0 ; 1
*; 1; 1.0
&reactions
# m^2 amu K sigma sticking J/mol
HK; {A} + {*} => {A*}; 1e-20; 1; 1; 1; 1; 80e3 ; 1
HK; {E} + {*} => {E*}; 1e-20; 1; 1; 1; 1; 80e3 ; 1
HK; {F} + {*} => {F*}; 1e-20; 1; 1; 1; 1; 80e3 ; 1
# vf vb Eaf Eab
AR; {A*} => {B*}; 1e13; 1e13; 90e3; 90e3 ;1
AR; {B*} => {C*}; 1e13; 1e13; 80e3; 90e3 ;1
AR; {B*} => {D*}; 1e13; 1e13; 70e3; 80e3 ;1
AR; {C*} => {E*}; 1e13; 1e13; 70e3; 120e3 ;1
AR; {D*} => {F*}; 1e13; 1e13; 70e3; 90e3 ;1
&settings
TYPE = SEQUENCERUN
PRESSURE = 1
REAGENTS = {A}
KEYCOMPONENT = {F}
EACT=1
ORDERS=1
DRC=1
TDRC=0
DEBUG=1
USETIMESTAMP=0
&runs
300; 1e6; 1e-10; 1e-10
350; 1e6; 1e-10; 1e-10
400; 1e6; 1e-10; 1e-10
450; 1e5; 1e-10; 1e-10
500; 1e4; 1e-10; 1e-10
550; 1e3; 1e-10; 1e-10
600; 1e2; 1e-10; 1e-10
650; 1e1; 1e-10; 1e-10
700; 1e1; 1e-10; 1e-10
750; 1e1; 1e-10; 1e-10
800; 1e0; 1e-10; 1e-10
850; 1e0; 1e-10; 1e-10
900; 1e0; 1e-10; 1e-10
950; 1e0; 1e-10; 1e-10
1000; 1e0; 1e-10; 1e-10
1100; 1e0; 1e-10; 1e-10
1200; 1e0; 1e-10; 1e-10
1300; 1e0; 1e-10; 1e-10
1400; 1e0; 1e-10; 1e-10
1500; 1e0; 1e-10; 1e-10
1600; 1e0; 1e-10; 1e-10
1700; 1e0; 1e-10; 1e-10
1800; 1e0; 1e-10; 1e-10
1900; 1e0; 1e-10; 1e-10
2000; 1e0; 1e-10; 1e-10
&selectivity
species_balance; {A}; {E},{F}
