Nanoscale characterization of space weathering in lunar samples.

Nanoscale Fourier transform infrared (Nano-FTIR) imaging and spectroscopy correlated with photoluminescence measurements of lunar Apollo samples with different surface radiation exposure histories reveal distinct physical and chemical differences associated with space weathering effects. Analysis of two sample fragments: an ilmenite basalt (12016) and an impact melt breccia (15445) show evidence of intrinsic or delivered Nd and an amorphous silica glass component on exterior surfaces, whereas intrinsic Cr and/or trapped electron states are limited to interior surfaces. Spatially localized 1050 cm/935 cm band ratios in Nano-FTIR hyperspectral maps may further reflect impact-induced shock nanostructures, while shifts in silicate band positions indicate accumulated radiation damage at the nanoscale from prolonged space weathering due to micrometeorites, solar wind, energetic x-rays and cosmic ray bombardment.

Formation and Stability of Benzylic Amide [2]- and [3]Rotaxanes: An Intercomponent Interactions Study.

One of the most recent focuses in supramolecular chemistry is developing molecules designed to exhibit programmable properties at the molecular level. Rotaxanes, which function as molecular machines with movements controlled by external stimuli, are prime candidates for this purpose. However, the controlled synthesis of rotaxanes, especially amide-benzylic rotaxanes with more than two components, remains an area ripe for exploration.

Modeling Intermolecular Coulombic Decay with Non-Hermitian Real-Time Time-Dependent Density Functional Theory.

In this work, we investigate the capability of using real-time time-dependent density functional theory (RT-TDDFT) in conjunction with a complex absorbing potential (CAP) to simulate the intermolecular Coulombic decay (ICD) processes following the ionization of an inner-valence electron. We examine the ICD dynamics in a series of noncovalent bonded dimer systems, including hydrogen-bonded and purely van der Waals (VdW)-bonded systems. In comparison to previous work, we show that RT-TDDFT simulations with a CAP correctly capture the ICD phenomenon in systems exhibiting a stronger binding energy.

Overhauser enhanced liquid state nuclear magnetic resonance spectroscopy in one and two dimensions.

Nuclear magnetic resonance (NMR) is fundamental in the natural sciences, from chemical analysis and structural biology, to medicine and physics. Despite its enormous achievements, one of its most severe limitations is the low sensitivity, which arises from the small population difference of nuclear spin states. Methods such as dissolution dynamic nuclear polarization and parahydrogen induced hyperpolarization can enhance the NMR signal by several orders of magnitude, however, their intrinsic limitations render multidimensional hyperpolarized liquid-state NMR a challenge.