Workshop Overview & Charge, Science Examples, Instrumentation R&D Bill Schlotter Feb. 11, 2015

Workshop Overview & Charge, Science Examples, Instrumentation R&D

Bill SchlotterFeb. 11, 2015

LCLS-II Scientific Opportunities Workshop, Feb. 2015

Outline

Workshop Charge

Workshop Format Breakout activities

Scientific Opportunity Example

From workshops to transformational science at LCLS-II

Planning for Instruments at LCLS-II


Our Charge

Ensuring LCLS-II will be useful for our science


The strength of the Scientific Opportunities we develop

and refine over the next two days will guide the

capabilities developed for LCLS-II X-ray Parameters Instrumentation Methods

Our workshop will form the basis for a document

describing the most important Scientific Opportunities

at LCLS-II.

Our workshop will inform the instrumentation

developed for LCLS-II


Workshop Charge (Identifying Science)

To identify the most important science opportunities (transformational, grand challenge level) that can uniquely be addressed using capabilities of LCLS-II (high rep rate <5 keV, 1-25 keV at 120 Hz) Near-term science consistent with LCLS-II baseline Future science consistent with potential LCLS-II upgrades

Succinct statement of why this science is transformational What are important outstanding questions in your field? Why have they not been answered (what is impeding

progress, why now, why LCLS-II)? What is the potential broader impact if we can answer

these questions (why are they important)?

Plenary speakers will outline selected important science areas setting the stage for the breakout discussions.


Workshop Charge (Experiments, Parameters, Alternatives?)

Map out experimental approach and key requirements for: Beamline optics, endstation(s), detectors, lasers, sample injectors

etc.

Identify key capabilities, consistent with nominal LCLS-II baseline (and upgrades – secondary) Photon flux, pulse duration, rep rate, tuning, polarization, etc.

Compare experimental approach to current state-of-the art & assess alternative approaches Can the experimental approach leverage existing

instrumentation/expertise? What R&D is required? Can the science be done with other existing sources? (e.g.

diffraction-limited synchrotrons, table-top HHG, etc.)

Breakout sessions will identify priority science opportunities linked to LCLS-II & outline experimental approaches and parameters


Workshop Format


Material Physics Workshop Format

Day 1 (Monday)

Morning:

Introduction

Plenary Speakers

Afternoon:

Lunch

Plenary Speakers

Breakout Sessions

Dinner

Day 2 (Tuesday)

Morning:

Breakout Sessions

Afternoon:

Lunch

Breakout Sessions

Breakout Closeout

Depart

Homework

Breakouts: All are encouraged to

present ideas – template provided

Each breakout will deliver a summary at the closeout session

Scribes will take notes and collect presented materials for internal use only.


Breakout List

Topics Co-Leaders

Fundamental AMO – dynamics in molecules

Markus Guehr, Thorsten Weber

Photo-driven catalysis, charge-transfer, coord. chemistry

Kelly Gaffney, Jinghua Guo

Nonlinear/multidimensional X-ray spec. & strong-field AMO

Phil Bucksbaum, Shaul Mukamel

Heterogeneous catalysis, surfaces/interfaces, & environmental sci.

Dennis Nordlund, Hiro Ogasawara, Zhi Liu

Plasma physics Phil Heimann

High pressure materials physic Jerry Hastings

Each breakout will be introduced in more detail this afternoon


Breakout Contribution Template

• Everyone is encouraged to contribute a scientific opportunity for LCLS-II

• Template slides provide a guide for input.• It’s not to late to start!


Breakout Deliverables

• Summary slides for closeout that address the charge

• Written notes addressing the charge with respect to scientific

impact and relevance to LCLS-II

• Answers to the LCLS-II parameters questions

• Notes from breakout discussion (scribe)

• Collection of slides (on a memory stick) presented at the

breakout. (scribe)


Breakout discussion FAQ

Q: LCLS-II sounds great, but it can’t answer the most important questions in my

field...should I go home?

A: You should stay. Focus on the key pieces where LCLS-II can provide unique

insight.

Q: I have this great idea, but it requires 10fs synchronization between the optical

and x-ray pulses, and the spec is <20fs.

A: Requirements outside of the nominal should provide a clearly justified

scientific opportunity. Develop meaningful scientific advances starting with <20 fs

(nominal) synchronization and working toward the target synchronization.

Q: I can do my experiment at LCLS today. At LCLS-II, I would do the same thing

just a 1000 time faster. Is that really unique?

A: It depends, but if you need one year of LCLS-I beamtime—which you

obviously can’t get—to make progress on your experiment and one shift at LCLS-

II would do the same then YES that is unique.


Build from previous work!

20122012

SLAC/LBNL 2008BES 2009

20072009

20092010

Document are available on the workshop website


Scientific OpportunityAn Example

LCLS-II Scientific Opportunities Workshop, Feb. 2015Your Name

Understanding Multi-electron Photo-Catalytic Systems

Science Challenge/Opportunity• Understanding natural and artificial photo-catalysts on natural time

scales and under operating conditions• Critically missing is a complete characterization of the electronic

and atomic structure of rare/transient intermediate states

responsible for key steps in catalysis (e.g. water splitting)

Significance & Impact• Deeper understanding of natural photo-catalysts is essential to

design efficient, robust, chemically selective catalytic systems from

earth-abundant elements• Optimization of artificial systems requires characterization of their

dynamics under operating conditions

Challenges & LCLS-II Strengths• Sub-nm resolution, chemical specificity, dynamics.• Tunable ultrafast soft X-rays at high rep rate will enable

chemically-specific characterization of rare transient intermediate

states (occupied, unoccupied and collective states) via time-

resolved RIXS.• Two-color, tailored laser excitation, wet RIXS endstation

4-photon, 4-electron catalyst with dynamics spanning sub-psec to msec. Critical S4 state is metastable and has eluded characterization with present methods/sources.

O2 Evolving CatalystMn4CaO5

H+, e-

S0 S1

S2

S3

S4

H+, e-H+, e-

O2e-

hn

hn

hnhn

Workshop (Chemistry, Materials, life Sciences) Breakout Session

Important “grand challenge level” scientific question

LCLS-II connection

Baseline and future upgrade


Experimental Approach

• Techniques(s)– Dynamic electronic structure of transition-metal catalysts. Chemical

specificity to transition-metal and ligand(s)– Time-resolved RIXS, two-color spectroscopy, stimulated Raman,

multidimensional spectroscopy

• Tools– High-resolution (100 meV), high-throughput RIXS spectrometer for

solution-phase samples (jets or droplets for shot-to-shot sample replacement. Suitable designs are presently available that represent a modest advance beyond current instruments.

– Two-color and multidimensional spectroscopy requires independently tunable pulses from FEL (DE ~0-500 eV), and optics for manipulating them.

• Alternatives– Synchrotron approaches rely on largely static measurements of cry-

trapped states. Not all intermediates can be cryo-trapped, and fixed samples are susceptible to damage as significant accumulated photons are required.

static N K-edge RIXS map - So

(BESSY – Wernet, Huse et al.)

incident energy (eV)

ener

gy

loss

(eV

)

1MLCT

DE

N-1s

3MLCT

Resonant Inelastic X-ray Scattering(RIXS, X-ray Raman)

• Occupied & unoccupied states• Charge transfer• Multi-particle excitations

hνout

Your Name

Time resolved RIXS, two-color spectroscopy….

Specific and quantitative parameter requirements

Alternatives discussion

Take Credit!


From this workshop Through instrumentation To important science at LCLS-II


Toward Science at LCLS-II …

Delivering effective capabilities for science requires

parallel effort

• Scientific opportunities are identified through the workshop, and through ongoing activities of science working groups, and captured in a science document

Science

• R&D and planning for LCLS-II instrumentation is ongoing at the LCLS facility, and will be guided and prioritized in large part by science opportunities and needs identified for LCLS-II

R&D

• LCLS-II beam parameters are optimized by the LCLS-II project with guidance from scientific drivers.

LCLS-II

Input for R&D


• The LCLS operating facility will guide instrumentation for LCLS-II.

R&D is underway in many areas • X-ray Detectors • Pump Lasers • Data Acquisition • Sample Delivery

• Polarization Control • Seeding

• LCLS-II accelerator parameters being developed and priorities

• Bi-weekly discussion between with LCLS & LCLS-II to inform and drive progress in these areas.


LCLS-II & Instrumentation

LCLS-II Operating Facility Layout


0.25-1.3 keV (120kW)4 GeV, 0.3 mA, 1.2MW

Cu Linac

NEH FEH

SC Linac

NEH FEH

H4H4.5 H5

H6

H2 H4H4.5

H3

H1

H3H5 H6

• Polarization currently under evaluation

• Soft x-ray undulator is linear horizontal. Option for elliptical polarization

control requires strong scientific support• Hard x-ray undulator has option for either linear vertical or linear

horizontal.


Soft x-ray instrumentation at LCLS-II

As part of the LCLS-II project , a single soft x-ray

beamline (200eV-1300eV) will be built.

The current soft x-ray beamlines in hutches 1 and 2 will

be removed.

Scientific opportunities will drive additional

instrumentation Monochromatic beamline High resolution x-ray emission spectrometers Reaction-microscope system Pulsed magnetic field systems Upgraded or new end station systems


Instrumentation plan for LCLS-II

Space for instruments at LCLS-II is constrained by the layout of

the Near and Far Experiment Halls. Significant reconfiguration and development of the NEH

instruments is expected.

Future Instrument

Space

Future Instrument

Space

Control Rooms


Hard x-ray instrumentation

The hard x-ray instruments will remain in the same

location for LCLS-II with ancillary upgrades necessary for

LCLS-II compatibility

All four hard x-ray instruments can use the LCLS-II beam XPP, XCS and MEC can operate at photon energies as

high as 25keV at lower repetition rates because a mirror

upgrade project that is currently underway. Because of a mirror upgrade the CXI instrument will be

capable of delivering focused beam at higher repetition

rate. Future detector, pump laser and DAQ upgrade options

are part of the current LCLS facility development.

Summary

We are charged to develop important science

opportunities unique to LCLS-II at the startup of

LCLS-II and beyond. Breakout group deliverables will develop into the

Scientific Opportunities Document The R&D on instrumentation at LCLS along with

the development of the LCLS-II project are

underway in parallel—now is the time to begin

refining the instrumentation plan.


27Insert Presentation Title in Slide Master

LCLS-II Talks and Templates on Website

http://lcls.slac.stanford.edu/ScienceFeb15


Questions & Discussion


END

Documents

Workshop Overview & Charge, Science Examples, Instrumentation R&D Bill Schlotter Feb. 11, 2015