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DOE OSTI2025

Anion Binding by Macrocyclic Receptors: Computational Landscape of 1:1 and 2:1 Stoichiometries

Macrocyclic receptors play a crucial role in supramolecular chemistry, enabling the selective binding of guest molecules through non-covalent interactions. This study investigates the anion binding properties of three shape-persistent macrocycles, triazolophane, cyanostar, and tricarb, each featuring preorganized cavities with polarized CH hydrogen bond donors. In the 1:1 binding stoichiometries, the macrocycles preferentially bind anions that fit inside their two-dimensional cavities, with this preference being more pronounced in solution. Specifically, the triazolophane favors smaller anions like chloride and bromide, while the larger cavities offered by cyanostar and tricarb macrocycles preferentially bind the larger iodide. For large, polyatomic anions (SCN − , BF$^{−}_{4}$, ClO$^{−}_{4}$, and PF$^{−}_{6}$), the macrocycles self-assemble to form stable 2:1 sandwich complexes, exhibiting stronger binding. This shift in selectivity highlights the versatility of the macrocycles, making them promising candidates for anion sensing and regulation with various complexation stoichiometries.

Che, Minwei [Indiana University, Bloomington, IN (↗

DOE OSTI2022

Dispersion-enhanced sequential batch sampling for adaptive contour estimation

In computer simulation and optimal design, sequential batch sampling offers an appealing way to iteratively stipulate optimal sampling points based upon existing selections and efficiently construct surrogate modeling. Nonetheless, the issue of near duplicates poses tremendous quandary for sequential learning. It refers to the situation that selected critical points cluster together in each sampling batch, which are individually but not collectively informative towards the optimal design. Near duplicates severely diminish the computational efficiency as they barely contribute extra information towards update of the surrogate. To address this issue, we impose a dispersion criterion on concurrent selection of sampling points, which essentially forces a sparse distribution of critical points in each batch, and demonstrate the effectiveness of this approach in adaptive contour estimation. Specifically, we adopt Gaussian process surrogate to emulate the simulator, acquire variance reduction of the critical region from new sampling points as a dispersion criterion, and combine it with the modified expected improvement (EI) function for critical batch selection. The critical region here is the proximity of the contour of interest. This proposed approach is vindicated in numerical examples of a two-dimensional four-branch function, a four-dimensional function with a disjoint contour of interest and a time-delay dynamic system.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Charged Hole‐Transporting Materials Based on Imidazolium for Defect Passivation in Inverted Perovskite Solar Cells

The hole‐transporting material (HTM) in perovskite solar cells (PSCs) provides an ideal interface with the perovskite layer for hole collection while influencing the perovskite crystalline structure and morphology. This article presents SIM and DIM, two new dopant‐free imidazolium‐based HTMs with charged units accompanied by counter ions that show the potential to function as ionic HTMs and ionic liquid additives and help improve the efficiency and stability of inverted PSCs. DIM‐based PSCs demonstrates exceptional performance with a high‐power conversion efficiency of 19.15%, attributed to improved passivation of perovskite interface defects. Furthermore, these new imidazolium salt‐based HTMs can be manufactured economically, making them a viable option for mass production and PSC commercialization.

Tingare, Yogesh S.↗

DOE OSTI2023

Study of e+e- → γΦJ/ψ from $\sqrt{s}$ = 4.600 to 4.951 GeV

Using data samples with an integrated luminosity of 6.4 fb -1 collected by the BESIII detector operating at the BEPCII storage ring, the process of e+e- → γΦJ/ψ is studied. The processes of e + e - → Φχc1,c2, χc1,c2 → γJ/ψ are observed with a significance of more than 10σ. The √s-dependent cross section of e + e - → Φχc1,c2 is measured between 4.600 and 4.951 GeV, and evidence of a resonance structure is found for the first time in the Φχc2 process. We also search for the processes of e + e - → γX(4140), γX(4274) and γX(4500) via the γΦJ/ψ final state, but no obvious structures are found. The upper limits on the production cross section times the branching fraction for these processes at the 90% confidence level are reported.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Search for the semi-muonic charmonium decay J/ψ → D−μ+νμ + c.c.

Abstract Using (10087 ± 44) × 10 6 J/ψevents collected with the BESIII detector at the BEPCIIe + e − storage ring at the center-of-mass energy of$$ \sqrt{s} $$ s = 3.097 GeV, we present a search for the rare semi-muonic charmonium decayJ/ψ→D − μ + ν μ + c.c.. Since no significant signal is observed, we set an upper limit of the branching fraction to be$$ \mathcal{B} $$ B (J/ψ→D − μ + ν μ + c.c.) < 5.6 × 10 −7 at 90% confidence level. This is the first search for the weak decay of charmonium with a muon in the final state.

Physics↗

DOE OSTI2024

Measurement of the e+e− → $$ {K}_S^0{K}_L^0 $$π0 cross sections from $$ \sqrt{s} $$ = 2.000 to 3.080 GeV

Abstract Based one + e − collision data collected at center-of-mass energies from 2.000 to 3.080 GeV by the BESIII detector at the BEPCII collider, a partial wave analysis is performed for the processe + e − →$$ {K}_S^0{K}_L^0 $$ K S 0 K L 0 π 0 . The results allow the Born cross sections of the processe + e − →$$ {K}_S^0{K}_L^0 $$ K S 0 K L 0 π 0 , as well as its subprocessese + e − →K ∗ (892) 0 $$ \overline{K} $$ K ¯ 0 and$$ {K}_2^{\ast } $$ K 2 ∗ (1430) 0 $$ \overline{K} $$ K ¯ 0 to be measured. The Born cross sections fore + e − →$$ {K}_S^0{K}_L^0 $$ K S 0 K L 0 π 0 are consistent with previous measurements by BaBar, but with substantially improved precision. The Born cross section lineshape of the processe + e − K ∗ (892) 0 $$ \overline{K} $$ K ¯ 0 is consistent with a vector meson state around 2.2 GeV with a significance of 3.2σ. A Breit-Wigner fit determines its mass asM Y = (2164.7±9.1±3.1) MeV/c 2 and its width as Γ Y = (32.4±21.0±1.8) MeV.

Physics↗

DOE OSTI2024

Observation of ψ(3686) → $$ {\varOmega}^{-}{K}^{+}{\overline{\Xi}}^0 $$ + c.c.

Abstract Using (27.12±0.14)×10 8 ψ(3686) events collected with the BESIII detector at BEPCII, the decay ofψ(3686)→$$ {\varOmega}^{-}{K}^{+}{\overline{\Xi}}^0 $$ Ω − K + Ξ ¯ 0 + c.c.is observed for the first time. The branching fraction of this decay is measured to be$$ {\mathcal{B}}_{\psi (3686)\to {\varOmega}^{-}{K}^{+}{\overline{\Xi}}^0+\textrm{c}.\textrm{c}.} $$ B ψ 3686 → Ω − K + Ξ ¯ 0 + c . c . = (2.78 ± 0.40 ± 0.18) × 10 −6 , where the first uncertainty is statistical and the second is systematic. Possible baryon excited states are searched for in this decay, but no evident intermediate state is observed with the current sample size.

Physics↗

DOE OSTI2024

Measurement of Born cross section of $$ {e}^{+}{e}^{-}\to {\Sigma}^{+}{\overline{\Sigma}}^{-} $$ at center-of-mass energies between 3.510 and 4.951 GeV

Abstract Using 24.1 fb −1 ofe + e − collision data collected with the BESIII detector at the BEPCII collider, the Born cross sections and effective form factors of the$$ {e}^{+}{e}^{-}\to {\Sigma}^{+}{\overline{\Sigma}}^{-} $$ e + e − → Σ + Σ ¯ − reaction are measured. The measurements are performed at center-of-mass energies ranging from 3.510 to 4.951 GeV. No significant evidence for the decay of the charmonium(-like) states,ψ(3770),ψ(4040),ψ(4160),Y(4230),Y(4360),ψ(4415), andY(4660), into a$$ {\Sigma}^{+}{\overline{\Sigma}}^{-} $$ Σ + Σ ¯ − final state is observed. Consequently, upper limits for the products of the branching fractions and the electronic partial widths at the 90% confidence level are reported for these decays.

Physics↗

DOE OSTI2024

Search for ∆S = 2 nonleptonic hyperon decays Ω− → Σ0π− and Ω− → nK−

Abstract Using (27.12 ± 0.14) × 10 8 ψ(3686) events collected by the BESIII detector at the center-of-mass energy of$$ \sqrt{s} $$ s = 3.686 GeV, we search for the first time for two nonleptonic hyperon decays that change strangeness by two units, Ω − → Σ 0 π − and Ω − →nK − . No significant signal is observed. The upper limits on their decay branching fractions are determined to be$$ \mathcal{B} $$ B (Ω − → Σ 0 π − )<5.4 × 10 −4 and$$ \mathcal{B} $$ B (Ω − →nK − )<2.4 × 10 −4 at the 90% confidence level.

Physics↗

DOE OSTI2024

Measurement of absolute branching fractions of $$ {\textrm{D}}_{\textrm{s}}^{+} $$ hadronic decays

Abstract Usinge + e − collision data collected at the BESIII detector at center-of-mass energies between 4.128 and 4.226 GeV, corresponding to an integrated luminosity of 7.33 fb −1 , we determine the absolute branching fractions of fifteen hadronic$$ {D}_s^{+} $$ D s + decays with a double-tag technique. In particular, we make precise measurements of the branching fractions$$ \mathcal{B}\left({D}_s^{+}\to {K}^{+}{K}^{-}{\pi}^{+}\right)=\left(5.49\pm 0.04\pm 0.07\right)\% $$ B D s + → K + K − π + = 5.49 ± 0.04 ± 0.07 % ,$$ \mathcal{B}\left({D}_s^{+}\to {K}_S^0{K}^{+}\right)=\left(1.50\pm 0.01\pm 0.01\right)\% $$ B D s + → K S 0 K + = 1.50 ± 0.01 ± 0.01 % and$$ \mathcal{B}\left({D}_s^{+}\to {K}^{+}{K}^{-}{\pi}^{+}{\pi}^0\right)=\left(5.50\pm 0.05\pm 0.11\right)\% $$ B D s + → K + K − π + π 0 = 5.50 ± 0.05 ± 0.11 % , where the first uncertainties are statistical and the second ones are systematic. TheCPasymmetries in these decays are also measured and all are found to be compatible with zero.

Physics↗

DOE OSTI2024

Measurement of e+e− → ωη′ cross sections at $$ \sqrt{s} $$ = 2.000 to 3.080 GeV

Abstract We measured the Born cross sections for the processe + e − →ωη′ at 22 center-of-mass energies from 2.000 to 3.080 GeV with the BESIII detector at the BEPCII collider. We observed a resonant structure with a statistical significance of 9.6σ. A Breit-Wigner fit determines its mass to beM R = (2153±30±31) MeV/c 2 and its width to be Γ R = (167±77±7) MeV, where the first uncertainties are statistical and the second are systematic.

Physics↗

DOE OSTI2024

Study of η′ → π+π−l+l− decays at BESIII

Abstract With a sample of (10087±44)×10 6 J/ψevents accumulated with the BESIII detector, we analyze the decaysη′→ π + π − l + l − (l=e, μ) via the processJ/ψ → γη′. The branching fractions are measured to be$$ \mathcal{B} $$ B (η′→ π + π − e + e − ) = (2.45±0.02(stat.)±0.08(syst.))×10 −3 and$$ \mathcal{B} $$ B (η′→ π + π − μ + μ − ) = (2.16±0.12(stat.)±0.06(syst.))×10 −5 , and the ratio is$$ \frac{\mathcal{B}\left({\eta}^{\prime}\to {\pi}^{+}{\pi}^{-}{e}^{+}{e}^{-}\right)}{\mathcal{B}\left({\eta}^{\prime}\to {\pi}^{+}{\pi}^{-}{\mu}^{+}{\mu}^{-}\right)}=113.4\pm 0.9\left(\textrm{stat}.\right)\pm 3.7\left(\textrm{syst}.\right) $$ B η ′ → π + π − e + e − B η ′ → π + π − μ + μ − = 113.4 ± 0.9 stat . ± 3.7 syst . . In addition, by combining theη′ →π + π − e + e − andη′ →π + π − μ + μ − decays, the slope parameter of the electromagnetic transition form factor is measured to beb η′ = 1.30 ± 0.19 (GeV/c 2 ) −2 , which is consistent with previous measurements from BESIII and theoretical predictions from the VMD model. The asymmetry in the angle between theπ + π − andl + l − decay planes, which has the potential to reveal theCP-violation originating from an unconventional electric dipole transition, is also investigated. The asymmetry parameters are determined to be$$ {\mathcal{A}}_{CP}\left({\eta}^{\prime}\to {\pi}^{+}{\pi}^{-}{e}^{+}{e}^{-}\right)=\left(-0.21\pm 0.73\left(\textrm{stat}.\right)\pm 0.01\left(\textrm{syst}.\right)\right)\% $$ A CP η ′ → π + π − e + e − = − 0.21 ± 0.73 stat . ± 0.01 syst . % and$$ {\mathcal{A}}_{CP}\left({\eta}^{\prime}\to {\pi}^{+}{\pi}^{-}{\mu}^{+}{\mu}^{-}\right)=\left(0.62\pm 4.71\left(\textrm{stat}.\right)\pm 0.08\left(\textrm{syst}.\right)\right)\% $$ A CP η ′ → π + π − μ + μ − = 0.62 ± 4.71 stat . ± 0.08 syst . % , implying that no evidence ofCP-violation is observed at the present statistics. Finally, an axion-like particle is searched for via the decayη′ →π + π − a, a→e + e − , and upper limits of the branching fractions are presented for the mass assumptions of the axion-like particle in the range of 0−500 MeV/c 2 .

Physics↗

DOE OSTI2024

Measurement of the cross sections of $$ {e}^{+}{e}^{-}\to {K}^{-}{\overline{\Xi}}^{+}\Lambda /{\Sigma}^0 $$ at center-of-mass energies between 3.510 and 4.914 GeV

Abstract Usinge + e − collision data collected with the BESIII detector at the BEPCII collider at center-of-mass energies between 3.510 and 4.914 GeV, corresponding to an integrated luminosity of 25 fb −1 , we measure the Born cross sections for the process$$ {e}^{+}{e}^{-}\to {K}^{-}{\overline{\Xi}}^{+}\Lambda /{\Sigma}^0 $$ e + e − → K − Ξ ¯ + Λ / Σ 0 at thirty-five energy points with a partial-reconstruction strategy. By fitting the dressed cross sections of$$ {e}^{+}{e}^{-}\to {K}^{-}{\overline{\Xi}}^{+}\Lambda /{\Sigma}^0 $$ e + e − → K − Ξ ¯ + Λ / Σ 0 , evidence for$$ \psi (4160)\to {K}^{-}{\overline{\Xi}}^{+}\Lambda $$ ψ 4160 → K − Ξ ¯ + Λ is found for the first time with a significance of 4.4σ, including systematic uncertainties. No evidence for other possible resonances is found. In addition, the products of electronic partial width and branching fraction for all assumed resonances decaying into$$ {K}^{-}{\overline{\Xi}}^{+}\Lambda /{\Sigma}^0 $$ K − Ξ ¯ + Λ / Σ 0 are determined.

Physics↗

DOE OSTI2023

Study of the e + e - → π + π - ω process at center-of-mass energies between 4.0 and 4.6 GeV

Using 15.6 fb -1 of e + e - collision data collected at twenty-four center-of-mass energies from 4.0 to 4.6 GeV with the BESIII detector, the helicity amplitudes of the process e+e- → π+π-ω are analyzed for the first time. Born cross section measurements of two-body intermediate resonance states with statistical significance greater than 5σ are presented, such as f 0 (500), f 0 (980), f 2 (1270), f 0 (1370), b 1 (1235) ± , and ρ(1450) ± . In addition, evidence of a resonance state in e + e - → π + π - ω production is found. The mass of this state obtained by line shape fitting is about 4.2 GeV/c 2 , which is consistent with the production of ψ(4160) or Y(4220).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Amplitude analysis and branching fraction measurement of the decay D+ → ${\textrm{K}}_{\textrm{S}}^0$π + π 0 π 0

Using 2.93 fb-1 of e+e- collision data collected with the BESIII detector at the center-of-mass energy 3.773 GeV, we perform the first amplitude analysis of the decay D+ → ${K}^0_S$π + π 0 π 0 and determine the relative magnitudes and phases of different intermediate processes. The absolute branching fraction of D+ → ${K}^0_S$π + π 0 π 0 is measured to be (2.888 ± 0.058 stat. ± 0.069 syst. )%. The dominant intermediate processes are D+ → ${K}^0_S$a 1 (1260) + (→ ρ + π 0 ) and D+ → $\overline{K}$*0 ρ +, with branching fractions of (8.66 ± 1.04 stat. ± 1.39 syst. ) × 10 -3 and (9.70 ± 0.81 stat. ± 0.53 syst. ) × 10 -3 , respectively.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Measurement of the branching fraction of ${\textrm{D}}_{\textrm{s}}^{+}$ → τ + ν τ via τ + → μ+ν μ $\overline{\nu}$τ

Utilizing 7 . 33 fb - 1 of e + e - collision data taken at the center-of-mass energies of 4.128, 4.157, 4.178, 4.189, 4.199, 4.209, 4.219, and 4.226 GeV with the BESIII detector, the branching fraction of the leptonic decay ${D}_s^{+}$ → τ + ν τ via τ + → μ + ν μ $\overline{\nu}$ τ is measured to be ${\mathcal{B}}_{D_s^{+}\to {\tau}^{+}{\nu}_{\tau }}$ = (5 . 37 ± 0 . 17 stat ± 0 . 15 syst )%. Combining this branching fraction with the world averages of the measurements of the masses of τ + and ${D}_s^{+}$ as well as the lifetime of ${D}_s^{+}$, we extract the product of the decay constant of ${D}_s^{+}$ and the c → s Cabibbo-Kobayashi-Maskawa matrix element to be ${f}_{D_s^{+}}$ |V cs | = (246 . 7 ± 3 . 9 stat ± 3 . 6 syst ) MeV. Taking |V cs | from a global fit in the standard model we obtain ${f}_{D_s^{+}}$ = (253 . 4 ± 4 . 0 stat ± 3 . 7 syst ) MeV. Conversely, taking ${f}_{D_s^{+}}$ from lattice quantum chromodynamics calculations, we obtain |V cs | = 0 . 987 ± 0 . 016 stat ± 0 . 014 syst .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Measurement of branching fractions of ${\Lambda}_{\textrm{c}}^{+}$ decays to Σ⁺K⁺K⁻, Σ⁺Φ and Σ⁺K⁺π⁻(π 0 )

Based on 4.5 fb - 1 data taken at seven center-of-mass energies ranging from 4.600 to 4.699 GeV with the BESIII detector at the BEPCII collider, we measure the branching fractions of $ {\Lambda}_c^{+} $ → Σ + + hadrons relative to $ {\Lambda}_c^{+} $ → Σ + π + π - . Combining with the world average branching fraction of $ {\Lambda}_c^{+} $ → Σ + π + π - , their branching fractions are measured to be (0 . 377 ± 0 . 042 ± 0 . 020 ± 0 . 021)% for $ {\Lambda}_c^{+} $ → Σ + K + K - , (0 . 200 ± 0 . 023 ± 0 . 011 ± 0 . 011)% for $ {\Lambda}_c^{+} $ → Σ + K + π - , (0 . 414 ± 0 . 080 ± 0 . 030 ± 0 . 023)% for $ {\Lambda}_c^{+} $ → Σ + Φ and (0 . 197 ± 0 . 036 ± 0 . 009 ± 0 . 011)% for $ {\Lambda}_c^{+} $ → Σ + K + K - (non- Φ ). In all the above results, the first uncertainties are statistical, the second are systematic and the third are from external input of the branching fraction of $ {\Lambda}_c^{+} $ → Σ + π + π - . Since no signal for $ {\Lambda}_c^{+} $ → Σ + K + π - π 0 is observed, the upper limit of its branching fraction is determined to be 0.13% at the 90% confidence level.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Measurements of $$ {K}_S^0 $$-$$ {K}_L^0 $$ asymmetries in the decays $$ {\Lambda}_c^{+}\to p{K}_{L,S}^0 $$, $$ p{K}_{L,S}^0{\pi}^{+}{\pi}^{-} $$ and $$ p{K}_{L,S}^0{\pi}^0 $$

Abstract Usinge + e − annihilation data sets corresponding to an integrated luminosity of 4.5 fb −1 , collected with the BESIII detector at center-of-mass energies between 4.600 and 4.699 GeV, we report the first measurements of the absolute branching fractions$$ \mathcal{B}\left({\Lambda}_c^{+}\to p{K}_L^0\right) $$ B Λ c + → p K L 0 = (1.67±0.06±0.04)%,$$ \mathcal{B}\left({\Lambda}_c^{+}\to p{K}_L^0{\pi}^{+}{\pi}^{-}\right) $$ B Λ c + → p K L 0 π + π − = (1.69±0.10±0.05)%, and$$ \mathcal{B}\left({\Lambda}_c^{+}\to p{K}_L^0{\pi}^0\right) $$ B Λ c + → p K L 0 π 0 = (2.02±0.13±0.05)%, where the first uncertainties are statistical and the second systematic. Combining with the known branching fractions of$$ {\Lambda}_c^{+}\to p{K}_S^0 $$ Λ c + → p K S 0 ,$$ {\Lambda}_c^{+}\to p{K}_S^0{\pi}^{+}{\pi}^{-} $$ Λ c + → p K S 0 π + π − , and$$ {\Lambda}_c^{+}\to p{K}_S^0{\pi}^0 $$ Λ c + → p K S 0 π 0 , we present the first measurements of the$$ {K}_S^0 $$ K S 0 -$$ {K}_L^0 $$ K L 0 asymmetries$$ R\left({\Lambda}_c^{+},{K}_{S,L}^0X\right)=\frac{\mathcal{B}\left({\Lambda}_c^{+}\to {K}_S^0X\right)-\mathcal{B}\left({\Lambda}_c^{+}\to {K}_L^0X\right)}{\mathcal{B}\left({\Lambda}_c^{+}\to {K}_S^0X\right)+\mathcal{B}\left({\Lambda}_c^{+}\to {K}_L^0X\right)} $$ R Λ c + K S , L 0 X = B Λ c + → K S 0 X − B Λ c + → K L 0 X B Λ c + → K S 0 X + B Λ c + → K L 0 X in charmed baryon decays:$$ R\left({\Lambda}_c^{+},p{K}_{S,L}^0\right)=-0.025\pm 0.031 $$ R Λ c + p K S , L 0 = − 0.025 ± 0.031 ,$$ R\left({\Lambda}_c^{+},p{K}_{S,L}^0{\pi}^{+}{\pi}^{-}\right)=-0.027\pm 0.048 $$ R Λ c + p K S , L 0 π + π − = − 0.027 ± 0.048 and$$ R\left({\Lambda}_c^{+},p{K}_{S,L}^0{\pi}^0\right)=-0.015\pm 0.046 $$ R Λ c + p K S , L 0 π 0 = − 0.015 ± 0.046 . No significant asymmetries with statistical significance are observed.

Physics↗