An All-Atom Force Field for Dry and Water-Lubricated Carbon Tribological Interfaces

We present a non-reactive force field for molecular dynamics simulations of interfaces between passivated amorphous surfaces and their interaction with water. The force field enables large-scale dynamic simulations of dry and lubricated tribological contacts and is tailored to surfaces with hydrogen, hydroxyl and aromatic surface passivation. To favour its compatibility with existing force-field parameterizations for liquids and allow a straightforward extension to other types of surface passivation species, we adopt the commonly used OPLS functional form. The optimisation of the force-field parameters is systematic and follows a protocol that can be reused for other surface-molecule combinations. Reference data are calculated with gradient- and dispersion-corrected density functional theory and include the bonding structure and elastic deformation of bulk and surface structures as well as surface adhesion and water adsorption energy landscapes. The conventions adopted to define the different force-field atom types are based on the hybridisation of carbon orbitals and enable a simple and efficient parameter optimisation strategy based on quantum-mechanical calculations performed only on crystalline reference structures. Transferability tests on amorphous interfaces demonstrate the effectiveness of this approach. After testing the force field, we present two examples of application to tribological problems. Namely, we investigate relationships between dry friction and the corrugation of the contact potential energy surface and the dependency of friction on the thickness of interface water films. We finally discuss the limitations of the force field and propose strategies for its improvement and extension

Key4hep: Progress Report on Integrations

Detector studies for future experiments rely on advanced software tools to estimate performance and optimize their design and technology choices. The Key4hep project provides a flexible turnkey solution for the full experiment life-cycle based on established community tools such as ROOT, Geant4, DD4hep, Gaudi, podio and spack. Members of the CEPC, CLIC, EIC, FCC, and ILC communities have joined to develop this framework and have merged, or are in the progress of merging, their respective software environments into the Key4hep stack. These proceedings will give an overview over the recent progress in the Key4hep project: covering the developments towards adaptation of state-of-theart tools for simulation (DD4hep, Gaussino), track and calorimeter reconstruction (ACTS, CLUE), particle flow (PandoraPFA), analysis via RDataFrame, and visualization with Phoenix, as well as tools for testing and validation

key4hep/k4geo: v00-19-00

<h1>v00-19-00</h1> <ul> <li><p>2023-11-22 alvarotd (<a href="https://github.com/key4hep/k4geo/pull/289">PR#289</a>)</p> <ul> <li>CLD_o3_v05 is created. This option evolves from option 2 version 05. The main characteristics with respect the mother version are:<ul> <li>ARC subdetectors included between the trackers and the ECal.</li> <li>Trackers are shrunk by 20 cm in radial and Z direction to accommodate the ARC. The space between layers is reduced proportionally, and the angular coverage is preserved.</li> </ul> </li> </ul> </li> <li><p>2023-11-16 Leonhard Reichenbach (<a href="https://github.com/key4hep/k4geo/pull/300">PR#300</a>)</p> <ul> <li>Add pre-commit check-xml test to validate compact files</li> </ul> </li> <li><p>2023-11-16 Daniel Jeans (<a href="https://github.com/key4hep/k4geo/pull/299">PR#299</a>)</p> <ul> <li>fix the xml issues relating to ILD models from https://github.com/key4hep/k4geo/pull/297#issuecomment-1803985971</li> </ul> </li> <li><p>2023-11-16 Andre Sailer (<a href="https://github.com/key4hep/k4geo/pull/298">PR#298</a>)</p> <ul> <li>CMake: The lcgeo project is renamed to k4geo, this also changes library names</li> <li>CMake: add the creation of a k4geoConfig.cmake file</li> </ul> </li> <li><p>2023-11-15 SwathiSasikumar (<a href="https://github.com/key4hep/k4geo/pull/286">PR#286</a>) ECalBarrelInclined_geo: Implemented filling of the LayeredCalorimeterData extension, which now allows reconstruction of clusters by PandoraPFA. The detector geometry compact files used for the reconstruction are added in<code>CLD_o4_v05</code>.</p> </li> <li><p>2023-11-08 Leonhard Reichenbach (<a href="https://github.com/key4hep/k4geo/pull/297">PR#297</a>)</p> <ul> <li>Thank you for writing the text to appear in the release notes. It will show up exactly as it appears between the two bold lines</li> <li>...</li> </ul> </li> <li><p>2023-11-03 Alvaro Tolosa Delgado (<a href="https://github.com/key4hep/k4geo/pull/293">PR#293</a>)</p> <ul> <li>This PR is the equivalent to <a href="https://github.com/HEP-FCC/FCCDetectors/pull/56/">PR56</a> in FCCDetectors<ul> <li>New segmentation imported from FCCDetectors, refactored as <code>FCCSWGridModuleThetaMerged_k4geo</code></li> <li>New version of ALLEGRO_o1_v02, evolving the ECAL barrel to include the new segmentation</li> </ul> </li> </ul> </li> <li><p>2023-10-04 Daniel Jeans (<a href="https://github.com/key4hep/k4geo/pull/288">PR#288</a>)</p> <ul> <li><p>Update to SServices00 to allow individual components to be included/excluded -- default behaviour unchanged</p> </li> <li><p>add new model ILD_l5_v10 : ILD model for ILC -- inner silicon (VTX, SIT, FTD) replaced by FCCee_o2_v02-inspired design</p> </li> <li><p>add new model ILD_l5_v11 : ILD model for FCCee -- inner silicon replaced by FCCee_o2_v02-inspired design -- beampipe, MDI from FCCee_o2_v02</p> </li> </ul> </li> <li><p>2023-10-04 Alvaro Tolosa Delgado (<a href="https://github.com/key4hep/k4geo/pull/282">PR#282</a>)</p> <ul> <li>Migration of IDEA and ALLEGRO detectors from FCCDetectors repository, becoming each one the option 1 version 01 of the corresponding detector<ul> <li>The compact files and detector constructors files, and the detector name therein, are renamed to avoid collision with FCCDetector components by appending the suffix <code>_o1_v01</code></li> <li>IDEA compact files are copied into <code>./FCCee/IDEA/compact/IDEA_o1_v01</code></li> <li>ALLEGRO compact files are copied into <code>./FCCee/ALLEGRO/compact/ALLEGRO_o1_v01</code></li> <li>The detector constructors are placed in the corresponding directory inside <code>./detector</code>, and therein in the appropriate sub-directory;<ul> <li><code>calorimeter</code>: CaloEndcapDiscs_o1_v01_geo.cpp, HCalThreePartsEndcap_o1_v01_geo.cpp, HCalTileBarrel_o1_v01_geo.cpp</li> <li><code>other</code>: SimpleCylinder_geo_o1_v01.cpp</li> <li><code>tracker</code>: parametrised_DriftChamber_o1_v01.cpp</li> </ul> </li> <li>DD4hep segmentations from FCCDetectors were also migrated into the directory <code>detectorSegmentations</code>, and renamed by appending the suffix <code>_k4geo</code></li> </ul> </li> </ul> </li> <li><p>2023-10-03 Andre Sailer (<a href="https://github.com/key4hep/k4geo/pull/291">PR#291</a>)</p> <ul> <li>CLD_o2_v05: Beampipe_o4_v05: correct the material for the ConicalChamber from Beryllium to Albemet162</li> </ul> </li> <li><p>2023-10-03 Armin Fehr (<a href="https://github.com/key4hep/k4geo/pull/273">PR#273</a>)</p> <ul> <li>Adding the IDEA_o1_v02 detector in key4hep, for the start just the vertex detector (vertex barrel + outer barrel) and the machine components, some place holder detectors otherwise.</li> </ul> </li> <li><p>2023-08-25 Daniel Jeans (<a href="https://github.com/key4hep/k4geo/pull/285">PR#285</a>)</p> <ul> <li>Add a simple calorimeter stack, based on CaloPrototype_v02, which uses MultiSegmentation<ul> <li>e.g. can be used for a stack with alternating sensitive layer types</li> </ul> </li> </ul> </li> <li><p>2023-08-23 Andre Sailer (<a href="https://github.com/key4hep/k4geo/pull/287">PR#287</a>)</p> <ul> <li>Examples: make arcsim example always create DD4hep ROOT output</li> </ul> </li> <li><p>2023-08-23 Andre Sailer (<a href="https://github.com/key4hep/k4geo/pull/284">PR#284</a>)</p> <ul> <li>CMake: Install detector XML files in share/k4geo instead of additional compact</li> </ul> </li> <li><p>2023-08-23 Andre Sailer (<a href="https://github.com/key4hep/k4geo/pull/280">PR#280</a>)</p> <ul> <li><p>FCCee_o2_v03: Copy of FCCDetectors FCC_o2_v03, and renaming of XML files to make diff with existing models easier, this model is obsolete</p> </li> <li><p>FCCee_o2_v04: Copy of FCCDetectors FCC_o2_v04, and renaming of XML files to make diff easier</p> </li> <li><p>CLD_o2_v05: New implementation of the CLD detector with small beampipe design according to latest standard design; modified vertex detector to fit into the beampipe constraints (reduced length of all barrel layers, based on FCCee_o2_v02 from k4Geo); fixed overlaps in Inner and Outer Tracker</p> </li> </ul> </li> <li><p>2023-07-14 jmcarcell (<a href="https://github.com/key4hep/k4geo/pull/281">PR#281</a>)</p> <ul> <li>Rename <code>CMAKE_{SOURCE,BIN}_DIR</code> to <code>PROJECT_{SOURCE,BIN}_DIR</code></li> </ul> </li> <li><p>2023-07-05 Andre Sailer (<a href="https://github.com/key4hep/k4geo/pull/279">PR#279</a>)</p> <ul> <li>CLD Detector models moved from FCCee to FCCee/CLD, for #267</li> </ul> </li> <li><p>2023-06-27 jmcarcell (<a href="https://github.com/key4hep/k4geo/pull/278">PR#278</a>)</p> <ul> <li>Remove a couple of unneeded lines in CMakeLists.txt</li> </ul> </li> <li><p>2023-06-27 jmcarcell (<a href="https://github.com/key4hep/k4geo/pull/277">PR#277</a>)</p> <ul> <li>Fix setting RPATH for the installed binaries</li> </ul> </li> <li><p>2023-06-20 BrieucF (<a href="https://github.com/key4hep/k4geo/pull/276">PR#276</a>)</p> <ul> <li>Migrate the noble liquid ECAL barrel C++ builder from <a href="https://github.com/HEP-FCC/FCCDetectors/blob/main/Detector/DetFCChhECalInclined/src/ECalBarrelInclined_geo.cpp">FCCDetectors</a> together with its documentation</li> </ul> </li> <li><p>2023-06-13 tmadlener (<a href="https://github.com/key4hep/k4geo/pull/275">PR#275</a>)</p> <ul> <li>Move to <code>dd4hep::CellID</code> for cellIDs, after <a href="https://github.com/AIDASoft/DD4hep/pull/1125">AIDASoft/DD4hep#1125</a></li> </ul> </li> </ul&gt

Key4hep: Progress Report on Integrations

Detector studies for future experiments rely on advanced software tools to estimate performance and optimize their design and technology choices. The Key4hep project provides a flexible turnkey solution for the full experiment life-cycle based on established community tools such as ROOT, Geant4, DD4hep, Gaudi, podio and spack. Members of the CEPC, CLIC, EIC, FCC, and ILC communities have joined to develop this framework and have merged, or are in the progress of merging, their respective software environments into the Key4hep stack. These proceedings will give an overview over the recent progress in the Key4hep project: covering the developments towards adaptation of state-of-the-art tools for simulation (DD4hep, Gaussino), track and calorimeter reconstruction (ACTS, CLUE), particle flow (PandoraPFA), analysis via RDataFrame, and visualization with Phoenix, as well as tools for testing and validation

Annual Report 2022

This report summarises the activities and main achievements of the CERN strategic R&D programme on technologies for future experiments during the year 202

Extension of the R&D Programme on Technologies for Future Experiments

we have conceived an extension of the R&D programme covering the period 2024 to 2028, i.e. again a 5-year period, however with 2024 as overlap year. This step was encouraged by the success of the current programme but also by the Europe-wide efforts to launch new Detector R&D collaborations in the framework of the ECFA Detector R&D Roadmap. We propose to continue our R&D programme with the main activities in essentially the same areas. All activities are fully aligned with the ECFA Roadmap and in most cases will be carried out under the umbrella of one of the new DRD collaborations. The program is a mix of natural continuations of the current activities and a couple of very innovative new developments, such as a radiation hard embedded FPGA implemented in an ASIC based on System-on-Chip technology. A special and urgent topic is the fabrication of Al-reinforced super-conducting cables. Such cables are a core ingredient of any new superconducting magnet such as BabyIAXO, PANDA, EIC, ALICE-3 etc. Production volumes are small and demands come in irregular intervals. Industry (world-wide) is no longer able and willing to fabricate such cables. The most effective approach (technically and financially) may be to re-invent the process at CERN, together with interested partners, and offer this service to the community

Annual Report 2023 and Phase-I Closeout

This report summarises the activities of the CERN strategic R&D programme on technologies for future experiments during the year 2023, and highlights the achievements of the programme during its first phase 2020-2023