![Page 1: Reflectometry in DANSE Paul Kienzle 1 and John F. Ankner 2 1 NIST Center for Neutron Research 2 Spallation Neutron Source, ORNL](https://reader030.vdocuments.pub/reader030/viewer/2022033101/5697c0271a28abf838cd6483/html5/thumbnails/1.jpg)
Reflectometry in DANSE
Paul Kienzle1 and John F. Ankner2
1NIST Center for Neutron Research
2Spallation Neutron Source, ORNL
![Page 2: Reflectometry in DANSE Paul Kienzle 1 and John F. Ankner 2 1 NIST Center for Neutron Research 2 Spallation Neutron Source, ORNL](https://reader030.vdocuments.pub/reader030/viewer/2022033101/5697c0271a28abf838cd6483/html5/thumbnails/2.jpg)
OAK RIDGE NATIONAL LABORATORYU. S. DEPARTMENT OF ENERGY
Reflectometry in DANSEAugust 15, 2006
Reflectometry
M1
M2
detector θ 2θ
Beam Image
apertures
![Page 3: Reflectometry in DANSE Paul Kienzle 1 and John F. Ankner 2 1 NIST Center for Neutron Research 2 Spallation Neutron Source, ORNL](https://reader030.vdocuments.pub/reader030/viewer/2022033101/5697c0271a28abf838cd6483/html5/thumbnails/3.jpg)
OAK RIDGE NATIONAL LABORATORYU. S. DEPARTMENT OF ENERGY
3Reflectometry in DANSEAugust 15, 2006
Specular reflectivity layer models
ll
llll
lll
llll
lll
lllll
kk
kkF
dika
traR
FR
FRaR
1
1,1
2
,1
,1211
2/exp
/
1
.
.
.
r0
tL
Parratt recursionformula
lll
ll
vbn
knk
k
/1
/sin2
2
0
0
![Page 4: Reflectometry in DANSE Paul Kienzle 1 and John F. Ankner 2 1 NIST Center for Neutron Research 2 Spallation Neutron Source, ORNL](https://reader030.vdocuments.pub/reader030/viewer/2022033101/5697c0271a28abf838cd6483/html5/thumbnails/4.jpg)
OAK RIDGE NATIONAL LABORATORYU. S. DEPARTMENT OF ENERGY
4Reflectometry in DANSEAugust 15, 2006
Challenge #1
Challenge: Fitting even a relatively simple specular reflectivity curve requires hours of effort by a skilled user
Solution: Direct methods and data inversion
![Page 5: Reflectometry in DANSE Paul Kienzle 1 and John F. Ankner 2 1 NIST Center for Neutron Research 2 Spallation Neutron Source, ORNL](https://reader030.vdocuments.pub/reader030/viewer/2022033101/5697c0271a28abf838cd6483/html5/thumbnails/5.jpg)
OAK RIDGE NATIONAL LABORATORYU. S. DEPARTMENT OF ENERGY
Reflectometry in DANSEAugust 15, 2006
Fitted Data
1e-08
1e-07
1e-06
1e-05
0.0001
0.001
0.01
0.1
1
10
0 0.05 0.1 0.15 0.2 0.25 0.3 0.35 0.4
Re
fle
ctivity
Q (inverse Angstroms)
data 0fit 0
0
2e-05
4e-05
6e-05
8e-05
0.0001
0.00012
-100 0 100 200 300 400 500 600 700 800
rho (nu
mber d
ensity)
Depth (Ang)
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OAK RIDGE NATIONAL LABORATORYU. S. DEPARTMENT OF ENERGY
Reflectometry in DANSEAugust 15, 2006
Landscape (d3 vs d2)
![Page 7: Reflectometry in DANSE Paul Kienzle 1 and John F. Ankner 2 1 NIST Center for Neutron Research 2 Spallation Neutron Source, ORNL](https://reader030.vdocuments.pub/reader030/viewer/2022033101/5697c0271a28abf838cd6483/html5/thumbnails/7.jpg)
OAK RIDGE NATIONAL LABORATORYU. S. DEPARTMENT OF ENERGY
7Reflectometry in DANSEAugust 15, 2006
Challenge #2
Challenge: SNS data rates will exceed those of current instruments by factors of 20-100, enabling extensive parametric studies in both thermodynamic variables and time. We must self-consistently invert/model entire data sets.
Solution: Apply or develop appropriate multi-data-set minimization routines
![Page 8: Reflectometry in DANSE Paul Kienzle 1 and John F. Ankner 2 1 NIST Center for Neutron Research 2 Spallation Neutron Source, ORNL](https://reader030.vdocuments.pub/reader030/viewer/2022033101/5697c0271a28abf838cd6483/html5/thumbnails/8.jpg)
OAK RIDGE NATIONAL LABORATORYU. S. DEPARTMENT OF ENERGY
Reflectometry in DANSEAugust 15, 2006
Flexibility of DANSE framework
Model 1
Model 2
Model 3
. . .
Model k
Parameters
Sum X2
Nelder Mead Simplex
Levenberg Marquardt
Genetic Algorithms
Multiple data-set refinement
![Page 9: Reflectometry in DANSE Paul Kienzle 1 and John F. Ankner 2 1 NIST Center for Neutron Research 2 Spallation Neutron Source, ORNL](https://reader030.vdocuments.pub/reader030/viewer/2022033101/5697c0271a28abf838cd6483/html5/thumbnails/9.jpg)
OAK RIDGE NATIONAL LABORATORYU. S. DEPARTMENT OF ENERGY
9Reflectometry in DANSEAugust 15, 2006
Challenge #3
Challenge: Improve “lines of communication” between simulation techniques (MD, micro-magnetics, etc.) and neutron scattering data
Solution: Develop the appropriate software
![Page 10: Reflectometry in DANSE Paul Kienzle 1 and John F. Ankner 2 1 NIST Center for Neutron Research 2 Spallation Neutron Source, ORNL](https://reader030.vdocuments.pub/reader030/viewer/2022033101/5697c0271a28abf838cd6483/html5/thumbnails/10.jpg)
OAK RIDGE NATIONAL LABORATORYU. S. DEPARTMENT OF ENERGY
10Reflectometry in DANSEAugust 15, 2006
Molecular dynamics and reflectivity
![Page 11: Reflectometry in DANSE Paul Kienzle 1 and John F. Ankner 2 1 NIST Center for Neutron Research 2 Spallation Neutron Source, ORNL](https://reader030.vdocuments.pub/reader030/viewer/2022033101/5697c0271a28abf838cd6483/html5/thumbnails/11.jpg)
OAK RIDGE NATIONAL LABORATORYU. S. DEPARTMENT OF ENERGY
11Reflectometry in DANSEAugust 15, 2006
Challenge #4
Challenge: SNS instruments will feature gnarly resolution functions
Solution: Fit/model data as it looks to the instrument. Don’t reduce data so much as simulate it. Possibly more natural way to incorporate MD simulation as well.
![Page 12: Reflectometry in DANSE Paul Kienzle 1 and John F. Ankner 2 1 NIST Center for Neutron Research 2 Spallation Neutron Source, ORNL](https://reader030.vdocuments.pub/reader030/viewer/2022033101/5697c0271a28abf838cd6483/html5/thumbnails/12.jpg)
OAK RIDGE NATIONAL LABORATORYU. S. DEPARTMENT OF ENERGY
12Reflectometry in DANSEAugust 15, 2006
Wavelength vs. tof
det [n/(cm2-pulse-ster-Å)]
tdet (msec)
8 10 12 14 16 18 20 22 24
(Å
)
2
3
4
5
6
104
105
106
107
108
109
1010
Choppers set todeliver
2.5 Å < < 6 Å
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OAK RIDGE NATIONAL LABORATORYU. S. DEPARTMENT OF ENERGY
13Reflectometry in DANSEAugust 15, 2006
Challenge #5
Challenge: Next-generation reflectometers will be capable of measuring an extensive off-specular Q range. We lack robust modeling capability for this type of data.
Solution: Adapt/develop (2+1)D modeling algorithms and make them user-friendly
![Page 14: Reflectometry in DANSE Paul Kienzle 1 and John F. Ankner 2 1 NIST Center for Neutron Research 2 Spallation Neutron Source, ORNL](https://reader030.vdocuments.pub/reader030/viewer/2022033101/5697c0271a28abf838cd6483/html5/thumbnails/14.jpg)
OAK RIDGE NATIONAL LABORATORYU. S. DEPARTMENT OF ENERGY
14Reflectometry in DANSEAugust 15, 2006
Reflection geometries
Specularαi αf
θ 0
Off-Specularαi αf
θ 0
GISANSαi αf
αi , αf αc
θ 0
Specular: Q = 4πsinα λ
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OAK RIDGE NATIONAL LABORATORYU. S. DEPARTMENT OF ENERGY
15Reflectometry in DANSEAugust 15, 2006
The SNS Liquids Reflectometer
[Manufactured by JJ X-Ray]
0 ≤ αliquid ≤ 5.5°0 ≤ 2α ≤ 90°0 ≤ 2θ ≤ 30°
![Page 16: Reflectometry in DANSE Paul Kienzle 1 and John F. Ankner 2 1 NIST Center for Neutron Research 2 Spallation Neutron Source, ORNL](https://reader030.vdocuments.pub/reader030/viewer/2022033101/5697c0271a28abf838cd6483/html5/thumbnails/16.jpg)
OAK RIDGE NATIONAL LABORATORYU. S. DEPARTMENT OF ENERGY
16Reflectometry in DANSEAugust 15, 2006
Adapt NIST Reflpak to tof at SNS
Reduction
Analysis
Common Platform
![Page 17: Reflectometry in DANSE Paul Kienzle 1 and John F. Ankner 2 1 NIST Center for Neutron Research 2 Spallation Neutron Source, ORNL](https://reader030.vdocuments.pub/reader030/viewer/2022033101/5697c0271a28abf838cd6483/html5/thumbnails/17.jpg)
OAK RIDGE NATIONAL LABORATORYU. S. DEPARTMENT OF ENERGY
Reflectometry in DANSEAugust 15, 2006
Current Capabilities
Simulate
Reduce
Fit
Model
Analytic
FreeformUser
![Page 18: Reflectometry in DANSE Paul Kienzle 1 and John F. Ankner 2 1 NIST Center for Neutron Research 2 Spallation Neutron Source, ORNL](https://reader030.vdocuments.pub/reader030/viewer/2022033101/5697c0271a28abf838cd6483/html5/thumbnails/18.jpg)
OAK RIDGE NATIONAL LABORATORYU. S. DEPARTMENT OF ENERGY
Reflectometry in DANSEAugust 15, 2006
Planned Capabilities
Simulate
Reduce
Fit
Model
Analytic
Structural
FreeformUser
OOMMF
NAMD
GROMACS
Invert
![Page 19: Reflectometry in DANSE Paul Kienzle 1 and John F. Ankner 2 1 NIST Center for Neutron Research 2 Spallation Neutron Source, ORNL](https://reader030.vdocuments.pub/reader030/viewer/2022033101/5697c0271a28abf838cd6483/html5/thumbnails/19.jpg)
OAK RIDGE NATIONAL LABORATORYU. S. DEPARTMENT OF ENERGY
Reflectometry in DANSEAugust 15, 2006
Reflectometry DANSE project status• First SNS reflectometer beam July 2006
• Have initial data viewer for SURF
• First data October 2006
• Fit program already in use for TOF neutron and fixed- neutron and X-ray data
• Users include undergrads from NIST summer research program
• Current developers are UMD undergrads
• Will hire developer, postdoc and grad student in Y1
![Page 20: Reflectometry in DANSE Paul Kienzle 1 and John F. Ankner 2 1 NIST Center for Neutron Research 2 Spallation Neutron Source, ORNL](https://reader030.vdocuments.pub/reader030/viewer/2022033101/5697c0271a28abf838cd6483/html5/thumbnails/20.jpg)
OAK RIDGE NATIONAL LABORATORYU. S. DEPARTMENT OF ENERGY
Reflectometry in DANSEAugust 15, 2006
Interface Builder
ModelInterface
Text field
Graph
Button
Data
Title
CountsVector
MethodsTransformData
Component Network
...
...
![Page 21: Reflectometry in DANSE Paul Kienzle 1 and John F. Ankner 2 1 NIST Center for Neutron Research 2 Spallation Neutron Source, ORNL](https://reader030.vdocuments.pub/reader030/viewer/2022033101/5697c0271a28abf838cd6483/html5/thumbnails/21.jpg)
OAK RIDGE NATIONAL LABORATORYU. S. DEPARTMENT OF ENERGY
21Reflectometry in DANSEAugust 15, 2006
Simulated SNS reflectometer performance
10 Å SiO2/Si
Q = 4π sinα / λ