1. Spectroscopy STAP fall 2018
Spectroscopy STAP, Sept , 2018
VESPA project:
Spectroscopy STAP fall 2018
Monika Hartl
on behalf of the VESPA team
Daniele Colognesi, Matteo Zanetti, Stefano Belissima, Leonardo del Rosso,
Claudia Scatigno, Giuseppe Scionti
Mohammad Chowdhury, Federico Masi, Antonio de Bonis, C. Bovo
Lorenzo di Fresco, Roberto Senesi, Giuseppe Gorini

2. Project status Apr. 2020 Jul. 2023 Dec. 2025 2022 Beam on target 2024
Preliminary Engineering Design
Detailed Design
Manufacturing and Procurement
Installation and Integration
Hot commissioning
PHASE 1
PHASE 2
PHASE 3
PHASE 4
PHASE 5
TG 1
TG 3
TG 5
TG 4
Apr. 2020
Jul. 2023
Dec. 2025
2022
Beam on target
2024
Starting user program
TG 2
17 October 2017
6 June 2018
ESS review committee recommendations
Modifications on the instrument layout and the documentation.
Phase 1 concluded

3. Project: Phase 2-status
detailed design of all the parts of the instrument.
in-monolith components have also to be procured, manufactured and delivered to ESS during this phase
Where we are:
The NBOA (first 3.5 m of the guide) procurement phase is complete.
Monolith Insert Guide to be probably delivered to ESS at the end of 2019.
The detailed design of in-bunker components (guide, flight tubes, bases & supports, heavy shutter, PSC and FOC choppers, monitors) has already started.
In-bunker components to be delivered to ESS at the end of

4. Project: phase 2 - immediate future
Optimize secondary flight path: McStas simulation of a VISION-type arrangement of curved analyzers.
Design shielding for biological safety (together with the joint shielding effort at ESS) as well as to reduce the background
Get started on the detailed engineering design of the pulse shaping choppers
Follow-up on ESS design for Heavy Shutter and Tzero choppers to make sure the space is available.
Design experimental caves, instrument specific laboratory (sample handling area) and computer hutches
VESPA Board meeting in Rome today and tomorrow to discuss staffing, delays, budget and planning for phase 2 as well as schedule.
VESPA has their mini-TG3 meeting already scheduled
Issues might be arising from the unknown factors in using the CNR procurement system instead of STFCs

5. Instrument layout
Sample at
59 m

6. Instrument conceptual layout Secondary spectrometer
Beryllium Filter
Detector
Frame overlap chopper
Sub-frame overlap chopper
Pulse shaping chopper
Analyzer
Moderator
chopper cave for
Tzero chopper
Sample
Primary spectrometer

7. most intense part of the thermal moderator
Beamline orientation
E7 beam-port axis
Proton beam
66°
MONOLITH
H2O H2
ISCS FP
most intense part of the thermal moderator
E7 beam-port axis
NBOA
VESPA axis
0.9° tilted

8. Chopper system PSC design with input from ISIS chopper group
Heavy shutter: perform MCNP simulation to see if 1.2m space is realistic
J. Scionti will be stationed at ESS for 6 months

9. Guide geometry and coating
Guide with an elliptical shape. Vertical and horizontal ellipses are different.
The shape is the result of a numerical optimization work.
PSC
sample
Determine gaps for choppers/monitors in guide
Supermirrors m number
feeder

10. Secondary spectrometer
Decision between vacuum vessel and filling the voids with an absorber
We are working on a VISION-type layout to increase the solid angle (Spectroscopy STAP recommendation, Dec )
In vacuum (other option is to use shielding inside)
14 banks (7forw+7backscat)
5.8sr total coverage
6 diffraction banks
200mm cryostat

11. Secondary spectrometer – analyzer-filter-detector-modules
General view – location E7 in D01
Beryllium 30K
20 detectors per array
Focusing on a 8x8 cm^2 spot
Cadmium foils in between the Be slices
HOPG analyser

12. Secondary spectrometer – HOPG analyzer geometry
General view – location E7 in D01
Borated Aluminium frame
1.2x1.2 mm2 tiles
Investigating different geometries:
McStas simulations to be completed end of 2018
Parabolic
Parametrical
Elliptical
Double focusing

13. Instrument layout – top loading closed-cycle cyrostat
Control hutch
Upper experimental cave
Lower experimental cave
Sample preparation area

14. Christmas tree shielding
VESPA shielding
Part of the ESS shielding for instruments endeavor to determine biological shielding
MCNP calculations – one PhD student engaged in calculations to reduce instrument background
Christmas tree shielding

15. VESPA technical and scientific commissioning (2025)
II VESPA B. M., Rome,

16. radiation survey areas
Technical commissioning - Engineering
radiation survey areas
A crystal-analyser inverse-geometry time-of-flight spectrometer fully devoted to Neutron Vibrational Spectroscopy (NVS)
20 m from ISCS
Control Hutch internals
Bunker to cave shielding
Test heavy shutter works when closed - along beamline & for open s-FOC pit
Beamstop externals
Bunker wall external area
Test shielding in various configurations – closed shutter; closed choppers; closed jaws
Upper and lower cave externals including jaws sets

17. Technical commissioning - engineering
contingency in design
A crystal-analyser inverse-geometry time-of-flight spectrometer fully devoted to Neutron Vibrational Spectroscopy (NVS)
20 m from ISCS – space within chopper shielding for additional shielding
Beamstop – space within for additional shielding
Control Hutch – space within shielding underneath
Bunker wall external area – space for additional shielding immediately outside
Bunker to cave shielding – space within for additional shielding
Once shielding; PPS; and heavy shutter has been tested, safe to hand over for scientific hot commissioning
Upper and lower cave externals including jaws sets – space within for additional shielding

18. Technical hot commissioning DMSC
The hot commissioning of the data acquisition system should include:
Event readout from each position-sensitive detector tube and capability to manipulate the data with Mantid, e.g. Python scripts
All necessary basic scripts to be able to perform normalization, calibration and correct for efficiency of detectors
A link to the experimental parameters (temperature, pressure...) that is kept when reducing/rebinning data
Basic scripts to reduce collected data from counts as a function of time-of-flight (event mode) to intensity as a function of energy (binned data), i.e. “reduced data” for inelastic banks
Basic scripts to reduce data from diffraction banks.
VESPA would like all necessary scripts for reading, displaying, analyzing and exporting the reduced data in/from Mantid.

19. Technical hot commissioning DMSC
Obtaining and displaying the reduced data in a fast manner is crucial for VESPA.
Users need to be able to adjust DAQ parameters without interrupting the measurement, e.g. for in-situ experiments.
Data acquisition time is anticipated in the range of 5-15 min! Large raw data files expected (high intensity beam + event mode), need to be handled fast => data reduction needs to be completed in seconds rather than minutes
Allow for online viewing of data during the measurement (i.e. quick and dirty reduction).
Assure the data files are sized in a way to make them transferrable – strategy for user access to data, e.g. via web interface, log in,…
Provide some computer power to perform molecular modelling and DFT calculations using freeware or codes from collaborators

20. Scientific hot commissioning DMSC
Manipulating the reduced data or the original? On which computer – user or DMSC?
How to transfer data to user and still be able to manipulate later on?
Users need to be able to rebin data after the data acquisition (e.g for in-situ expeirments)
On-line viewing of data during measurements essential!
More elaborate scripting for automatization of data reduction for large sets of spectra
More elaborate scripting for background subtraction routines.
NEED software for molecular modelling/DFT in order to supply the user with publishable results.

21. Polymers, pharma-ceuticals
VESPA: Research Areas
* NeutronVibrational Spectroscopy + Diffraction/PDF
*gas loading
*gas analysis
*electrical cell
*high-pressure
* techniques
*photolamp
Renewable energies
Catalysis
Earth science
General
Polymers, pharma-ceuticals
H, COx/NOx
Applied, industrial catalysis
Molecules in confinement
H-spillover
High-performance polymers
Bioprotectants
Amino-acids 
Water in minerals
DFT-benchmarking
Short H-bonding
Fracking
CO2 sequestration
Waste repositories
Hydrogen storage
Photolysis /solar cells
Battery materials
science
-Lagrange ILL: has A+B, but not C
-TOSCA: has c but not A+B
-VISION: has B+C not A
VESPA should have all simultaneously

22. Instrument- owned sample changer
TOSCA SC:
-36 samples at 10K
-Not reloadable while running
Take the best of both designs
Work with SAD to assure compatibility with ESS.
VISION SC: Variable temperature (8- 300K) ~50 samples Samples are cooling while “waiting”
Requirements:
Needs to work with the VESPA CCR (no change-over!)
< 1 hr for installing it
Should contain at least 30 samples, preferably 50 (needs to have enough space to run for a weekend: 1 hr/sample including cooling time)
Waiting samples should be pre- cooled, preferably to 70K or lower
Camera/scanner to scan the sample that goes into beam for tracking SC
Sample Magazine
CCR
VALVE
2/23/2019
Floor of exp. cave 22

23. Technical hot commissioning SAD
Technical commissioning/friendly user mode:
VESPA has its own cryostat ( K), sample sticks and basic Al cans as well as sample changer
VESPA needs from the sample environment pool equipment:
Gas handling manifold/gas adsorption setups + cells
Gas pressure and clamp cells
Electrochemistry setup
Photochemistry setup
VESPA needs from the user labs:
sample handling, sample preparation and characterization possibilities
Instrumentation in order of importance: FT-IR, BET, XRD, TG/DTA, XRF, RGA, AAS/ICP
Basic chemistry laboratory – fume hoods, glassware, scales, furnaces, vacuum furnaces, rotary evaporator, freeze drier, centrifuge, glove box, ultrasonic bath and tip sonicator, pellet press, Parr bomb, glass ampoules/glass blowing,

24. Scienific hot commissioning SAD
Science highlights:
(1) DAC cell measuring non-hydrogenated samples
(2) In-situ catalysis flowing gas and using another trigger (light, inductive heating,…)
Use of Diamond anvil cell at p>10 GPa :
DAC cell + accessories, pressure generator…..
Use of ins-situ catalysis setup
Gas adsorption and gas flow setups with residual gas analysis (RGA), mass spec, exact temperature measurements,
In-situ photo-catalysis
Use of user labs:
characterization possibilities after measurements
Same as before, but also gas manifold, flow measurements for testing before beamtime (“catalysis setup”)
Basic chemistry laboratory
Spectroscopy equipment: laser, Raman,…

25. Thank you for your attention!
A special acknowledgement to all the members of the VESPA team
Thank you for your attention!

26. Instrument description
VESPA is the only instrument in the ESS suite that is focused on molecular vibrations in chemistry.
Instrument description
HMT (C6H12N4)
lattice modes
intramolecular modes and
phonon wings
curve in the (Q,E) plane where the S(Q,E) is detected