The Influence of Molecular Adsorption on Elongating Gold Nanowires

Using molecular dynamics simulations, we study the impact of physisorbing adsorbates on the structural and mechanical evolution of gold nanowires (AuNWs) undergoing elongation. We used various adsorbate models in our simulations, with each model giving rise to a different surface coverage and mobility of the adsorbed phase. We find that the local structure and mobility of the adsorbed phase remains relatively uniform across all segments of an elongating AuNW, except for the thinning region of the wire where the high mobility of Au atoms disrupts the monolayer structure, giving rise to higher solvent mobility. We analyzed the AuNW trajectories by measuring the ductile elongation of the wires and detecting the presence of characteristic structural motifs that appeared during elongation. Our findings indicate that adsorbates facilitate the formation of high-energy structural motifs and lead to significantly higher ductile elongations. In particular, our simulations result in a large number of monatomic chains and helical structures possessing mechanical stability in excess of what we observe in vacuum. Conversely, we find that a molecular species that interacts weakly (i.e., does not adsorb) with AuNWs worsens the mechanical stability of monatomic chains.Comment: To appear in Journal of Physical Chemistry

Evidence of Rapid Phenocryst Growth of Olivine During Ascent in Basalts From the Big Pine Volcanic Field: Application of Olivine‐Melt Thermometry and Hygrometry at the Liquidus

The Quaternary Big Pine (BP) volcanic field in eastern California is notable for the occurrence of mantle xenoliths in several flows. This points to rapid ascent of basalt through the crust and precludes prolonged storage in a crustal reservoir. In this study, the hypothesis of phenocryst growth during ascent is tested for several basalts (13–7 wt% MgO) and shown to be viable. Phenocrysts of olivine and clinopyroxene frequently display diffusion‐limited growth textures, and clinopyroxene compositions are consistent with polybaric crystallization. When the most Mg‐rich olivine in each sample is paired with the whole‐rock composition, resulting Fe2+‐MgKD(olivine‐melt) values (0.31–0.36) match those calculated from literature models (0.32–0.36). Application of a Mg‐ and a Ni‐based olivine‐melt thermometer from the literature, both calibrated on the same experimental data set, leads to two sets of temperatures that vary linearly with whole‐rock MgO wt%. Because the Ni thermometer is independent of water content, it provides the actual temperature at the onset of olivine crystallization (1247–1097°C), whereas the Mg thermometer gives the temperature under anhydrous conditions and thus allows ΔT (=TMg − TNi = depression of liquidus due to water) to be obtained. The average ΔT for all samples is ~59°C, which is consistent with analyzed water contents of 1.5–3.0 wt% in olivine‐hosted melt inclusions from the literature. Because the application of olivine‐melt thermometry/hygrometry at the liquidus only requires microprobe analyses of olivine combined with whole‐rock compositions, it can be used to obtain large global data sets of the temperature and water contents of basalts from different tectonic settings.Plain Language SummaryBasaltic lavas are a window into their mantle source regions, which is why it is important to determine their temperatures and water contents. In this study, a new approach that allows these two parameters to be quantified is demonstrated for basalts from the Big Pine volcanic field, CA. They were targeted because many contain chunks of dense mantle rocks, which precludes storage in a crustal magma chamber and points to direct ascent from the mantle to the surface along fractures. Two hypotheses are proposed, tested, and shown to be viable in this study: (1) olivine crystallized in the basalts during ascent, and (2) the most Mg‐rich olivine analyzed in each basalt represents the first olivine to grow during ascent. This enables the most Mg‐rich olivine to be paired with the whole‐rock composition in the application of olivine‐melt thermometry and hygrometry. The results match those from published, independent studies. The success of this approach paves the way for the attainment of large, high‐quality data sets for basalts from a wide variety of tectonic settings. This, in turn, may allow global variations in mantle temperature and volatile content to be mapped in greater detail and better understood.Key PointsRapid phenocryst growth occurs during ascent in Mg‐rich basalts (some carry mantle xenoliths) from the Big Pine volcanic field, CAThe most Mg‐rich olivine can be paired with the whole‐rock composition to apply olivine‐melt thermometry/hygrometry at the liquidusLarge, high‐quality data sets on the temperature and water content of basalts from various tectonic settings can be obtained by this methodPeer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/163434/3/ggge22329-sup-0001-2020GC009264-SI.pdfhttp://deepblue.lib.umich.edu/bitstream/2027.42/163434/2/ggge22329.pdfhttp://deepblue.lib.umich.edu/bitstream/2027.42/163434/1/ggge22329_am.pd

Interactions of energetic electrons with ULF waves triggered by interplanetary shock: Van Allen Probes observations in the magnetotail

Abstract We present in situ observations of a shock-induced substorm-like event on 13 April 2013 observed by the newly launched Van Allen twin probes. Substorm-like electron injections with energy of 30-500 keV were observed in the region from L∼5.2 to 5.5 immediately after the shock arrival (followed by energetic electron drift echoes). Meanwhile, the electron flux was clearly and strongly varying on the ULF wave time scale. It is found that both toroidal and poloidal mode ULF waves with a period of 150 s emerged following the magnetotail magnetic field reconfiguration after the interplanetary (IP) shock passage. The poloidal mode is more intense than the toroidal mode. The 90 phase shift between the poloidal mode Br and Ea suggests the standing poloidal waves in the Northern Hemisphere. Furthermore, the energetic electron flux modulations indicate that the azimuthal wave number is ∼14. Direct evidence of drift resonance between the injected electrons and the excited poloidal ULF wave has been obtained. The resonant energy is estimated to be between 150 keV and 230 keV. Two possible scenaria on ULF wave triggering are discussed: vortex-like flow structure-driven field line resonance and ULF wave growth through drift resonance. It is found that the IP shock may trigger intense ULF wave and energetic electron behavior at L∼3 to 6 on the nightside, while the time profile of the wave is different from dayside cases

Large-Scale Atomistic Simulations of Environmental Effects on the Formation and Properties of Molecular Junctions

Using an updated simulation tool, we examine molecular junctions comprised of benzene-1,4-dithiolate bonded between gold nanotips, focusing on the importance of environmental factors and inter-electrode distance on the formation and structure of bridged molecules. We investigate the complex relationship between monolayer density and tip separation, finding that the formation of multi-molecule junctions is favored at low monolayer density, while single-molecule junctions are favored at high density. We demonstrate that tip geometry and monolayer interactions, two factors that are often neglected in simulation, affect the bonding geometry and tilt angle of bridged molecules. We further show that the structures of bridged molecules at 298 and 77 K are similar.Comment: To appear in ACS Nano, 30 pages, 5 figure

Two-fermion bound state in a Bose-Einstein condensate

A nonlinear Schr\"odinger equation is derived for the dynamics of a beam of ultracold fermionic atoms traversing a Bose-Einstein condensate. The condensate phonon modes are shown to provide a nonlinear medium for the fermionic atoms. A two-fermion bound state is predicted to arise, and the signature of the bound state in a nonlinear atom optics experiment is discussed.Comment: 4 pages, 1 figure

Deforming glassy polystyrene: Influence of pressure, thermal history, and deformation mode on yielding and hardening

The toughness of a polymer glass is determined by the interplay of yielding, strain softening, and strain hardening. Molecular-dynamics simulations of a typical polymer glass, atactic polystyrene, under the influence of active deformation have been carried out to enlighten these processes. It is observed that the dominant interaction for the yield peak is of interchain nature and for the strain hardening of intrachain nature. A connection is made with the microscopic cage-to-cage motion. It is found that the deformation does not lead to complete erasure of the thermal history but that differences persist at large length scales. Also we find that the strain-hardening modulus increases with increasing external pressure. This new observation cannot be explained by current theories such as the one based on the entanglement picture and the inclusion of this effect will lead to an improvement in constitutive modeling

Ground-state properties of trapped Bose-Fermi mixtures: role of exchange-correlation

We introduce Density Functional Theory for inhomogeneous Bose-Fermi mixtures, derive the associated Kohn-Sham equations, and determine the exchange-correlation energy in local density approximation. We solve numerically the Kohn-Sham system and determine the boson and fermion density distributions and the ground-state energy of a trapped, dilute mixture beyond mean-field approximation. The importance of the corrections due to exchange--correlation is discussed by comparison with current experiments; in particular, we investigate the effect of of the repulsive potential energy contribution due to exchange--correlation on the stability of the mixture against collapse.Comment: 6 pages, 4 figures (final version as published in Physical Review

Yangians, finite W-algebras and the Non Linear Schrodinger hierarchy

We show an algebra morphism between Yangians and some finite W-algebras. This correspondence is nicely illustrated in the framework of the Non Linear Schrodinger hierarchy. For such a purpose, we give an explicit realization of the Yangian generators in terms of deformed oscillators.Comment: LaTeX2e, 10 pages, Talk presented by E. Ragoucy at ACTP-Nankai Symposium on Yang-Baxter systems, non linear models and their applications, Seoul (Korea) October 20-23, 199