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Li, Yan

Publications and source records attributed to Li, Yan.

23 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Breaking Radial Dipole Symmetry in Planar Macrocycles Modulates Edge‐to‐Edge Packing and Disrupts Cofacial Stacking

Dipolar interactions are ever-present in supramolecular architectures, though their impact is typically revealed by making dipoles stronger. While it is also possible to assess the role of dipoles by altering their orientations by using synthetic design, doing so without altering the molecular shape is not straightforward. We have now done this by flipping one triazole unit in a rigid macrocycle, tricarb. The macrocycle is composed of three carbazoles (2 Debye) and three triazoles (5 Debye) defining an array of dipoles aligned radially but organized alternately in and out. These dipoles are believed to dictate edge-to-edge tiling and face-to-face stacking. We modified our synthesis to prepare isosteric macrocycles with the orientation of one triazole dipole rotated 40°. The new dipole orientation guides edge-to-edge contacts to reorder the stability of two surface-bound 2D polymorphs. The impact on dipole-enhanced π stacking, however, was unexpected. Our stacking model identified an unchanged set of short-range (3.4 Å) anti-parallel dipole contacts. Despite this situation, the reduction in self-association was attributed to long-range (~6.4 Å) dipolar repulsions between π-stacked macrocycles. This work highlights our ability to control the build-up and symmetry of macrocyclic skeletons by synthetic design, and the work needed to further our understanding of how dipoles control self-assembly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2018

Shock Connectivity and the Late Cycle 24 Solar Energetic Particle Events in July and September 2017

As solar activity steadily declined toward the cycle 24 minimum in the early months of 2017, the expectation for major solar energetic particle (SEP) events diminished with the sunspot number. It was thus surprising (though not unprecedented) when a new, potentially significant active region rotated around the East limb in early July that by midmonth was producing a series of coronal eruptions, reaching a crescendo around 23 July. This series, apparently associated with the birth of a growing pseudostreamer, produced the largest SEP event(s) seen since the solar maximum years. Activity abated with the decay of the active region, but a second episode of magnetic flux emergence in the same area in early September initiated a new round of eruptions. The western longitude of the erupting region, together with its similar coronal setting in both cases, resulted in a set of nearly homologous multipoint SEP event periods at Earth, Solar TErrestrial RElations Observatory-A and Mars (Mars Atmosphere and Volatile EvolutioN) for July and September 2017. We use a combination of WSA-ENLIL-cone heliospheric simulation results, together with SEPMOD SEP event modeling, to illustrate how the event similarities at the three observer sites can be understood from their relative positions and their connectivities to the generated interplanetary shocks.

Luhmann, J. G.↗
NASA NTRS2017

Modeling Solar Energetic Particle Events Using ENLIL Heliosphere Simulations

Solar energetic particle (SEP) event modeling (SEPMOD) has gained renewed attention in part because of the availability of a decade of multipoint measurements from STEREO (Solar TErrestrial RElations Observatory) and L1 (Lagrangian point 1) spacecraft at 1 AU (Astronomical Unit). These observations are coupled with improving simulations of the geometry and strength of heliospheric shocks obtained by using coronagraph images to send erupted material into realistic solar wind backgrounds. The STEREO and ACE (Aerosol, Cloud systems, ocean Ecosystems) measurements in particular have highlighted the sometimes surprisingly widespread nature of SEP events. It is thus an opportune time for testing SEP models, which typically focus on protons approximately 1-100 megaelectronvolts, toward both physical insight to these observations and potentially useful space radiation environment forecasting tools. Some approaches emphasize the concept of particle acceleration and propagation from close to the Sun, while others emphasize the local field line connection to a traveling, evolving shock source. Among the latter is the previously introduced SEPMOD treatment, based on the widely accessible and well-exercised WSA-ENLIL (Wang-Sheeley-Arge-ENLIL)-cone model. SEPMOD produces SEP proton time profiles at any location within the ENLIL domain. Here we demonstrate a SEPMOD version that accommodates multiple, concurrent shock sources occurring over periods of several weeks. The results illustrate the importance of considering longer-duration time periods and multiple CME (Coronal Mass Ejection) contributions in analyzing, modeling, and forecasting SEP events.

Luhmann, J. G.↗
NASA NTRS1994

Fourfold Clusters of Rovibrational Energies in H2Te Studied With an Ab Initio Potential Energy Function

We report an ab initio investigation of the cluster effect (i.e., the formation of nearly degenerate, four member groups of rotation-vibration energy levels at higher J and K(sub a). values) in the H2Te molecule. The potential energy function has been calculated ab initio at a total of 334 molecular geometries by means of the CCSD(T) method where the (1s-4f) core electrons of Te were described by an effective core potential. The values of the potential energy function obtained cover the region up to around 10,000/cm above the equilibrium energy. On the basis of the ab initio potential, the rotation-vibration energy spectra of H2Te-130 and its deuterated isotopomers have been calculated with the MORBID (Morse Oscillator Rigid Bender Internal Dynamics) Hamiltonian and computer program. In particular, we have calculated the rotational energy manifolds for J less than or = 40 in the vibrational ground state, the upsilon(sub 2) state, the "first triad" (the upsilon(sub l)/upsilon(sub 3)/2upsilon(sub 2) interacting vibrational states), and the "second triad" (the upsilon(sub 1) + upsilon(sub 2/upsilon(sub 2) + upsilon(sub 3)/3upsilon(sub 2) states) of H2Te-130. We find that the cluster formation in H2Te is very similar to those of of H2Se and H2S, which we have studied previously. However, contrary to semiclassical predictions, we do not determine any significant displacement of the clusters towards lower J values relative to H2Se. Hence the experimental observation of the cluster states in H2Te will be at least as difficult as in H2Se.

Jensen, Per↗