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1. Describing proton transfer modes in shared proton systems with constrained nuclear–electronic orbital methods

   https://doi.org/10.1063/5.0151544  

   Zhang, Yuzhe; Xu, Xi; Yang, Nan; Chen, Zehua; Yang, Yang (June 2023, The Journal of Chemical Physics)

   Proton transfer is crucial in various chemical and biological processes. Because of significant nuclear quantum effects, accurate and efficient description of proton transfer remains a great challenge. In this Communication, we apply constrained nuclear–electronic orbital density functional theory (CNEO-DFT) and constrained nuclear–electronic orbital molecular dynamics (CNEO-MD) to three prototypical shared proton systems and investigate their proton transfer modes. We find that with a good description of nuclear quantum effects, CNEO-DFT and CNEO-MD can well describe the geometries and vibrational spectra of the shared proton systems. Such a good performance is in significant contrast to DFT and DFT-based ab initio molecular dynamics, which often fail for shared proton systems. As an efficient method based on classical simulations, CNEO-MD is promising for future investigations of larger and more complex proton transfer systems. 

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2. High-Density Glass Scintillators for Proton Radiography—Relative Luminosity, Proton Response, and Spatial Resolution

   https://doi.org/10.3390/s24072137  

   Stolen, Ethan; Fullarton, Ryan; Hein, Rain; Conner, Robin L; Jacobsohn, Luiz G; Collins-Fekete, Charles-Antoine; Beddar, Sam; Akgun, Ugur; Robertson, Daniel (April 2024, Sensors)

   Proton radiography is a promising development in proton therapy, and researchers are currently exploring optimal detector materials to construct proton radiography detector arrays. High-density glass scintillators may improve integrating-mode proton radiography detectors by increasing spatial resolution and decreasing detector thickness. We evaluated several new scintillators, activated with europium or terbium, with proton response measurements and Monte Carlo simulations, characterizing relative luminosity, ionization quenching, and proton radiograph spatial resolution. We applied a correction based on Birks’s analytical model for ionization quenching. The data demonstrate increased relative luminosity with increased activation element concentration, and higher relative luminosity for samples activated with europium. An increased glass density enables more compact detector geometries and higher spatial resolution. These findings suggest that a tungsten and gadolinium oxide-based glass activated with 4% europium is an ideal scintillator for testing in a full-size proton radiography detector. 

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3. Exploring Proton Pair Motion Away from the Global Proton–Tuple Energy Minimum in Yttrium-Doped Barium Zirconate

   https://doi.org/10.3390/inorganics11040160  

   Pan, Yiqing; Hoang, Minh Tam; Mansoor, Sanaa; Gomez, Maria Alexandra (April 2023, Inorganics)

   Yttrium-doped barium zirconate is one of the fastest solid-state proton conductors. While previous studies suggest that proton–tuples move as pairs in yttrium-doped barium zirconate, a systematic catalog of possible close proton–tuple moves is missing. Such a catalog is essential to simulating dual proton conduction effects. Density functional theory with the Perdew–Burke–Ernzerhof functional is utilized to obtain the total electronic energy for each proton–tuple. The conjugate gradient and nudged elastic band methods are used to find the minima and transition states for proton–tuple motion. In the lowest-energy configuration, protons are in close proximity to each other and the dopant, significantly affecting the backbone structure. The map of moves away from the global minimum proton–tuple shows that the most critical move for long-range proton conduction is a rotation with a barrier range of 0.31–0.41 eV when the two protons are in close proximity. 

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4. Proton reconstruction with the CMS-TOTEM Precision Proton Spectrometer

   https://doi.org/10.1088/1748-0221/18/09/P09009  

   Tumasyan, A.; Adam, W.; Andrejkovic, J.W.; Bergauer, T.; Chatterjee, S.; Damanakis, K.; Dragicevic, M.; Escalante Del Valle, A.; Hussain, P.S.; Jeitler, M.; et al (September 2023, Journal of Instrumentation)

   Abstract The Precision Proton Spectrometer (PPS) of the CMS and TOTEM experiments collected 107.7 fb -1 in proton-proton (pp) collisions at the LHC at 13 TeV (Run 2). This paper describes the key features of the PPS alignment and optics calibrations, the proton reconstruction procedure, as well as the detector efficiency and the performance of the PPS simulation. The reconstruction and simulation are validated using a sample of (semi)exclusive dilepton events. The performance of PPS has proven the feasibility of continuously operating a near-beam proton spectrometer at a high luminosity hadron collider. 

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5. Observation of triple J/ψ meson production in proton-proton collisions

   https://doi.org/10.1038/s41567-022-01838-y  

   Tumasyan, A.; Adam, W.; Andrejkovic, J. W.; Bergauer, T.; Chatterjee, S.; Damanakis, K.; Dragicevic, M.; Del Valle, A. Escalante; Frühwirth, R.; Jeitler, M.; et al (March 2023, Nature Physics)

   Abstract Protons consist of three valence quarks, two up-quarks and one down-quark, held together by gluons and a sea of quark-antiquark pairs. Collectively, quarks and gluons are referred to as partons. In a proton-proton collision, typically only one parton of each proton undergoes a hard scattering – referred to as single-parton scattering – leaving the remainder of each proton only slightly disturbed. Here, we report the study of double- and triple-parton scatterings through the simultaneous production of three J/ψmesons, which consist of a charm quark-antiquark pair, in proton-proton collisions recorded with the CMS experiment at the Large Hadron Collider. We observed this process – reconstructed through the decays of J/ψmesons into pairs of oppositely charged muons – with a statistical significance above five standard deviations. We measured the inclusive fiducial cross-section to be$$27{2}_{-104}^{+141}\,{{{\rm{(stat)}}}}\,\pm 17\,{{{\rm{(syst)}}}}\,{{{\rm{fb}}}}\,$$ $272_{-104}^{+141}\mathrm{(stat)}\pm 17\mathrm{(syst)}\mathrm{fb}$, and compared it to theoretical expectations for triple-J/ψmeson production in single-, double- and triple-parton scattering scenarios. Assuming factorization of multiple hard-scattering probabilities in terms of single-parton scattering cross-sections, double- and triple-parton scattering are the dominant contributions for the measured process. 

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