skip to main content
US FlagAn official website of the United States government
dot gov icon
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
https lock icon
Secure .gov websites use HTTPS
A lock ( lock ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.


Title: Thermodynamics of pillararene·guest complexation: blinded dataset for the SAMPL9 challenge
We report an investigation of the complexation between a water soluble pillararene host (WP6) and a panel of hydrophobic cationic guests (G1–G20) by a combination of 1 H NMR spectroscopy and isothermal titration calorimetry in phosphate buffered saline. We find that WP6 forms 1 : 1 complexes with K a values in the 10 4 –10 9 M −1 range driven by favorable enthalpic contributions. This thermodynamic dataset serves as blinded data for the SAMPL9 challenge.  more » « less
Award ID(s):
2105857
PAR ID:
10315876
Author(s) / Creator(s):
; ; ;
Date Published:
Journal Name:
New Journal of Chemistry
Volume:
46
Issue:
3
ISSN:
1144-0546
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
More Like this
  1. null (Ed.)
    ABSTRACT Electromagnetic precursor waves generated by the synchrotron maser instability at relativistic magnetized shocks have been recently invoked to explain the coherent radio emission of fast radio bursts. By means of 2D particle-in-cell simulations, we explore the properties of the precursor waves in relativistic electron–positron perpendicular shocks as a function of the pre-shock magnetization σ ≳ 1 (i.e. the ratio of incoming Poynting flux to particle energy flux) and thermal spread Δγ ≡ kT/mc2 = 10−5−10−1. We measure the fraction fξ of total incoming energy that is converted into precursor waves, as computed in the post-shock frame. At fixed magnetization, we find that fξ is nearly independent of temperature as long as Δγ ≲ 10−1.5 (with only a modest decrease of a factor of 3 from Δγ = 10−5 to Δγ = 10−1.5), but it drops by nearly two orders of magnitude for Δγ ≳ 10−1. At fixed temperature, the scaling with magnetization $$f_\xi \sim 10^{-3}\, \sigma ^{-1}$$ is consistent with our earlier 1D results. For our reference σ = 1, the power spectrum of precursor waves is relatively broad (fractional width ∼1 − 3) for cold temperatures, whereas it shows pronounced line-like features with fractional width ∼0.2 for 10−3 ≲ Δγ ≲ 10−1.5. For σ ≳ 1, the precursor waves are beamed within an angle ≃σ−1/2 from the shock normal (as measured in the post-shock frame), as required so they can outrun the shock. Our results can provide physically grounded inputs for FRB emission models based on maser emission from relativistic shocks. 
    more » « less
  2. Abstract We present 1.3 mm (230 GHz) observations of the recent and nearby Type II supernova, SN 2023ixf, obtained with the Submillimeter Array (SMA) at 2.6–18.6 days after explosion. The observations were obtained as part the SMA Large Program, POETS (Pursuit of Extragalactic Transients with the SMA). We do not detect any emission at the location of SN 2023ixf, with the deepest limits of L ν (230 GHz) ≲ 8.6 × 10 25 erg s −1 Hz −1 at 2.7 and 7.7 days, and L ν (230 GHz) ≲ 3.4 × 10 25 erg s −1 Hz −1 at 18.6 days. These limits are about a factor of 2 times dimmer than the millimeter emission from SN 2011dh (IIb), about 1 order of magnitude dimmer compared to SN 1993J (IIb) and SN 2018ivc (IIL), and about 30 times dimmer than the most luminous nonrelativistic SNe in the millimeter band (Type IIb/Ib/Ic). Using these limits in the context of analytical models that include synchrotron self-absorption and free–free absorption, we place constraints on the proximate circumstellar medium around the progenitor star, to a scale of ∼2 × 10 15 cm, excluding the range M ̇ ∼ few × 10 − 6 − 10 − 2 M ⊙ yr −1 (for a wind velocity, v w = 115 km s −1 , and ejecta velocity, v ej ∼ (1 − 2) × 10 4 km s −1 ). These results are consistent with an inference of the mass-loss rate based on optical spectroscopy (∼2 × 10 −2 M ⊙ yr −1 for v w = 115 km s −1 ), but are in tension with the inference from hard X-rays (∼7 × 10 −4 M ⊙ yr −1 for v w = 115 km s −1 ). This tension may be alleviated by a nonhomogeneous and confined CSM, consistent with results from high-resolution optical spectroscopy. 
    more » « less
  3. null (Ed.)
    We use well resolved numerical simulations with the lattice Boltzmann method to study Rayleigh–Bénard convection in cells with a fractal boundary in two dimensions for $Pr = 1$ and $$Ra \in \left [10^7, 10^{10}\right ]$$ , where Pr and Ra are the Prandtl and Rayleigh numbers. The fractal boundaries are functions characterized by power spectral densities $S(k)$ that decay with wavenumber, $$k$$ , as $$S(k) \sim k^{p}$$ ( $p < 0$ ). The degree of roughness is quantified by the exponent $$p$$ with $p < -3$ for smooth (differentiable) surfaces and $$-3 \le p < -1$$ for rough surfaces with Hausdorff dimension $$D_f=\frac {1}{2}(p+5)$$ . By computing the exponent $$\beta$$ using power law fits of $$Nu \sim Ra^{\beta }$$ , where $Nu$ is the Nusselt number, we find that the heat transport scaling increases with roughness through the top two decades of $$Ra \in \left [10^8, 10^{10}\right ]$$ . For $$p$$ $= -3.0$ , $-2.0$ and $-1.5$ we find $$\beta = 0.288 \pm 0.005, 0.329 \pm 0.006$$ and $$0.352 \pm 0.011$$ , respectively. We also find that the Reynolds number, $Re$ , scales as $$Re \sim Ra^{\xi }$$ , where $$\xi \approx 0.57$$ over $$Ra \in \left [10^7, 10^{10}\right ]$$ , for all $$p$$ used in the study. For a given value of $$p$$ , the averaged $Nu$ and $Re$ are insensitive to the specific realization of the roughness. 
    more » « less
  4. Abstract Type Ia supernova explosions (SN Ia) are fundamental sources of elements for the chemical evolution of galaxies. They efficiently produce intermediate-mass (withZbetween 11 and 20) and iron group elements—for example, about 70% of the solar iron is expected to be made by SN Ia. In this work, we calculate complete abundance yields for 39 models of SN Ia explosions, based on three progenitors—a 1.4Mdeflagration detonation model, a 1.0Mdouble detonation model, and a 0.8Mdouble detonation model—and 13 metallicities, with22Ne mass fractions of 0, 1 × 10−7, 1 × 10−6, 1 × 10−5, 1 × 10−4, 1 × 10−3, 2 × 10−3, 5 × 10−3, 1 × 10−2, 1.4 × 10−2, 5 × 10−2, and 0.1, respectively. Nucleosynthesis calculations are done using the NuGrid suite of codes, using a consistent nuclear reaction network between the models. Complete tables with yields and production factors are provided online at Zenodo:Yields (https://doi.org/10.5281/zenodo.8060323). We discuss the main properties of our yields in light of the present understanding of SN Ia nucleosynthesis, depending on different progenitor mass and composition. Finally, we compare our results with a number of relevant models from the literature. 
    more » « less
  5. ABSTRACT Direct collapse black holes (BHs) are promising candidates for producing massive z ≳ 6 quasars, but their formation requires fine-tuned conditions. In this work, we use cosmological zoom simulations to study systematically the impact of requiring: (1) low gas angular momentum (spin), and (2) a minimum incident Lyman–Werner (LW) flux in order to form BH seeds. We probe the formation of seeds (with initial masses of $$M_{\rm seed} \sim 10^4\!-\!10^6\, \mathrm{M}_{\odot }\, h^{-1})$$ in haloes with a total mass >3000 × Mseed and a dense, metal-poor gas mass >5 × Mseed. Within this framework, we find that the seed-forming haloes have a prior history of star formation and metal enrichment, but they also contain pockets of dense, metal-poor gas. When seeding is further restricted to haloes with low gas spins, the number of seeds formed is suppressed by factors of ∼6 compared to the baseline model, regardless of the seed mass. Seed formation is much more strongly impacted if the dense, metal-poor gas is required to have a critical LW flux (Jcrit). Even for Jcrit values as low as 50J21, no $$8\times 10^{5}~\mathrm{M}_{\odot }\, h^{-1}$$ seeds are formed. While lower mass ($$1.25\times 10^{4},1\times 10^{5}~\mathrm{M}_{\odot }\, h^{-1}$$) seeds do form, they are strongly suppressed (by factors of ∼10–100) compared to the baseline model at gas mass resolutions of $$\sim 10^4~\mathrm{M}_{\odot }\, h^{-1}$$ (with even stronger suppression at higher resolutions). As a result, BH merger rates are also similarly suppressed. Since early BH growth is dominated by mergers in our models, none of the seeds are able to grow to the supermassive regime ($$\gtrsim 10^6~\mathrm{M}_{\odot }\, h^{-1}$$) by z = 7. Our results hint that producing the bulk of the z ≳ 6 supermassive BH population may require alternate seeding scenarios that do not depend on the LW flux, early BH growth dominated by rapid or super-Eddington accretion, or a combination of these possibilities. 
    more » « less