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Data analysis simulation

Data analysis simulation

1. Factors that change the signal shape

Parameters such as activation energy, frequency factor (vibration term), number of initial molecules of desorption component, heating rate, etc. change the signal shape and peak temperature. This is clear from the model equation of the temperature programmed desorption method shown below.

Primary surface desorption reaction

1次表面脱離反応

Non-primary surface desorption reaction

1次以外の表面脱離反応

Diffusion desorption

拡散脱離

 

q(T) is the desorption rate, ν0 is the frequency factor, D0 is the vibration term, σ0 is the number of initial molecules, C0 is the initial concentration, n is the reaction order, d is the thickness of the film, E is the activation energy, k is Boltzmann's constant, β is the heating rate, and T is the absolute temperature.

 

2. Difference by activation energy

In the case of primary elimination reaction

 ABCD
Activation energy(eV) 1.5 2.0 2.5 3.0

Frequency factor

(sec-1)

1E13 1E13 1E13 1E13

Number of initial molecules

(molecs./cm2)
1E15 1E15 1E15 1E15
Heating rate(K/sec) 0.5 0.5 0.5 0.5

tds signal act001



In the case of secondary elimination reaction

 ABCD
Activation energy(eV) 1.5 2.0 2.5 3.0

Frequency factor

(cm2/molesc.sec)

1E-3 1E-3 1E-3 1E-3
Number of initial molecules(molecs./cm2) 1E15 1E15 1E15 1E15
Heating rate(K/sec) 0.5 0.5 0.5 0.5

tds signal act002


In the case of diffusion limited

 ABCD
Activation energy(eV) 0.5 0.6 0.7 0.8
Vibration term(cm2/sec) 1E-1 1E-1 1E-1 1E-1
Number of initial molecules(molecs./cm2) 1E16 1E16 1E16 1E16
Heating rate(K/sec) 0.5 0.5 0.5 0.5

tds signal actdif

3. Difference by frequency factor (vibration term)


In the case of primary elimination reaction

 ABCD
Activation energy(eV) 2.0 2.0 2.0 2.0
Frequency factor(sec-1) 1E14 1E13 1E12 1E11
Number of initial molecules(molecs./cm2) 1E15 1E15 1E15 1E15
Heating rate(K/sec) 0.5 0.5 0.5 0.5

tds signal freq001



In the case of secondary elimination reaction

 ABCD
Activation energy(eV) 2.0 2.0 2.0 2.0
Frequency factor(cm2/molecs.sec) 1E-2 1E-3 1E-4 1E-5
Number of initial molecules(molecs./cm2) 1E15 1E15 1E15 1E15
Heating rate(K/sec) 0.5 0.5 0.5 0.5

tds signal freq002



In the case of diffusion limited

 ABCD
Activation energy(eV) 0.6 0.6 0.6 0.6
Vibration term(cm2/sec) 1E-0 1E-1 1E-2 1E-3
Number of initial molecules(molecs./cm2) 1E16 1E16 1E16 1E16
Heating rate(K/sec) 0.5 0.5 0.5 0.5

tds signal freqdif

4. Difference by number of initial molecules

In the case of primary elimination reaction

 ABCD
Activation energy(eV) 2.0 2.0 2.0 2.0
Frequency factor(sec-1) 1E13 1E13 1E13 1E13
Number of initial molecules(molecs./cm2) 2E15 1E15 5E14 2.5E14
Heating rate(K/sec) 0.5 0.5 0.5

0.5


tds signal molec001

 

In the case of secondary elimination reaction

 ABCD
Activation energy(eV) 2.0 2.0 2.0 2.0
Frequency factor(cm2/molecs.sec) 1E-3 1E-3 1E-3 1E-3
Number of initial molecules(molecs./cm2) 2E15 1E15 5E14 2.5E14

Heating rate(K/sec)

0.5 0.5 0.5 0.5

tds signal molecdif



In the case of diffusion limited

 ABCD
Activation energy(eV) 0.6 0.6 0.6 0.6
Frequency factor(cm2/sec) 1E-1 1E-1 1E-1 1E-1
Number of initial molecules(molecs./cm2) 2E16 1E16 5E15 2.5E15
Heating rate(K/sec) 0.5 0.5 0.5 0.5

tds signal molecdif

5. Difference by heating rate

In the case of primary elimination reaction

 ABC
Activation energy(eV) 2.0 2.0 2.0
Frequency factor(sec-1) 1E13 1E13 1E13
Number of initial molecules(molecs./cm2) 1E15 1E15 1E15
Heating rate(K/sec) 1/6 0.5 1.0

tds signal rate001


In the case of secondary elimination reaction

 ABC
Activation energy(eV) 2.0 2.0 2.0
Frequency factor(cm2/molecs.sec) 1E-3 1E-3 1E-3
Number of initial molecules(molecs./cm2) 1E15 1E15 1E15
Heating rate(K/sec) 1/6 0.5 1.0

tds signal rate002



In the case of diffusion limited

 ABC
Activation energy(eV) 0.6 0.6 0.6
Vibration term(cm2/sec) 1E-1 1E-1 1E-1
Number of initial molecules(molecs./cm2) 1E16 1E16 1E16
Heating rate(K/sec) 1/6 0.5 1.0

tds signal ratedif
 
 
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