Analyzing the n→π* Electronic Transition of Formaldehyde in Water. \ud A Sequential Monte Carlo/Time-Dependent Density Functional Theory

The n→π* absorption transition of formaldehyde in water is analyzed using combined and sequential classical Monte Carlo (MC) simulations and quantum mechanics (QM) calculations. MC simulations generate the liquid solute-solvent structures for subsequent QM calculations. Using time-dependent density functional theory in a localized set of gaussian basis functions (TD-DFT/6-311++G(d,p)) calculations are made on statistically relevant configurations to obtain the average solvatochromic shift. All results presented here use the electrostatic embedding of the solvent. The statistically converged average result obtained of 2300 cm-1 is compared to previous theoretical results available. Analysis is made of the effective dipole moment of the hydrogen-bonded shell and how it could be held responsible for the polarization of the solvent molecules in the outer solvation shells.A transição eletrônica n→π* do formaldeído em água é analisada usando-se um procedimento combinado e seqüencial de Monte Carlo (MC) clássico e mecânica quântica (MQ). MC é usado para gerar configurações do líquido para uso posterior em cálculos de MQ. Usando-se a representação espectral da teoria do funcional da densidade com uma base de funções gaussianas localizadas (TD-DFT/6-311++G(d,p)) cálculos são realizados em configurações estatisticamente descorrelacionadas para se obter o deslocamento solvatocrômico. Todos os resultados são obtidos usando-se uma representação onde o solvente é tratado como um campo eletrostático. O resultado médio obtido de 2300 cm-1 é comparado com resultados teóricos anteriores. Análise é feita do valor do momento de dipolo efetivo da camada associada com as ligações de hidrogênio e como ela pode influenciar as camadas de solvatação mais externas

Graduation Hat Microphone for Waterproof Top Port Microphones

Small form factor consumer electronic (CE) devices such Echo Buds and Echo Loop with microphone functions are often required to be waterproof. Integrating waterproof feature at the microphone component level enables consistent audio performance and simplified product design. However, integrating the membrane on the small footprint of the microphone while maintaining the desired audio and water resistance performance has been a big challenge. This paper describes a “Graduation Hat” microphone lid technology to integrate a reactive waterproof acoustic membrane with less than 4dB additional acoustic attenuation compared to the same microphone without the membrane while providing 5atm waterproofing. Thereby enabling a more sleek design, consistent audio performance and simplified device level microphone integration

Toward high-throughput synthesis of complex natural product-like compounds in the genomics and proteomics age

In the age of high-throughput biology, novel genes and proteins are emerging quickly. the need for developing organic synthesis-derived methods that allow rapid access to polyfunctional, complex natural product-like compounds is growing constantly, largely because these small-molecule-based compounds serve as smart, powerful tools both in understanding the roles and functions of emerging biological targets and in validating their biological responses. Developing asymmetric synthesis-derived organic reactions on solid phase allows the sythesis of complex natural product-like compounds in a high-throughput manner. Solid phase organic sythesis is now commonly utilized in the library synthesis of rather simple compounds (i.e., compounds with no multiple stereogenic centers). With few exceptions, the sythesis of complex natural product-like derivatives is still in its infancy. Some recent efforts made in this area indicate opportunities yet to be explored.NRC publication: Ye

Lini0.5mn1.5o4 spinel cathode using room temperature ionic liquid as electrolyte

In this study, LiNi0.5Mn1.5O4 (LNMO) nanoparticles were prepared as a 5 V cathode material via a rheological phase method and annealed at different temperatures: 680 ◦C, 750 ◦C, and 820 ◦C. The sample annealed at 750 ◦C shows the best performance. A room temperature ionic liquid (RTIL) containing 1 M lithium bis(trifluoromethanesulfonyl) imide (LiNTf2) in N-butyl-N-methyl-pyrrolidinium bis(trifluoromethanesulfonyl) imide (C4mpyrNTf2) was used as novel electrolyte in conjunction with the LNMO cathodes and their electrochemical properties have been investigated. The results show that the LNMO using RTIL as electrolyte has better coulombic efficiency and comparable discharge capacities to those of the cells assembled with standard liquid electrolyte (1 M LiPF6 in ethylene carbonate/diethyl carbonate). Electrochemical impedance spectroscopy shows that the RTIL is much more stable as the electrolyte for LiNi0.5Mn1.5O4 than the conventional electrolyte

A Two Micron All-Sky Survey View of the Sagittarius Dwarf Galaxy: VI. s-Process and Titanium Abundance Variations Along the Sagittarius Stream

We present high-resolution spectroscopic measurements of the abundances of titanium (Ti), yttrium (Y) and lanthanum (La) for M giant candidates of the Sagittarius (Sgr) dwarf spheroidal (dSph) + tidal tail system pre-selected on the basis of position and radial velocity. The majority of these stars show peculiar abundance patterns compared to those of nominal Milky Way (MW) stars. The overall [Ti/Fe], [Y/Fe], [La/Fe] and [La/Y] patterns with [Fe/H] of the Sgr stream plus Sgr core do resemble those seen in the Large Magellanic Cloud (LMC) and other dSphs, only shifted [Fe/H] by ~+0.4 from the LMC and by ~+1 dex from the other dSphs; these relative shifts reflect the faster and/or more efficient chemical evolution of Sgr compared to the other satellites, and show that Sgr has had an enrichment history more like the LMC than the other dSphs. By tracking the evolution of the abundance patterns along the Sgr stream we can follow the time variation of the chemical make-up of dSph stars donated to the MW halo by Sgr. This evolution demonstrates that while the bulk of the stars currently in the Sgr dSph are quite unlike those of the MW halo, an increasing number of stars farther along the Sgr stream have abundances like MW halo stars, a trend that shows clearly how the MW halo could have been contributed by present day satellite galaxies even if the present chemistry of those satellites is now different from typical halo field stars. Finally, we analyze the chemical abundances of a moving group of M giants among the Sgr leading arm stars at the North Galactic Cap, but having radial velocities unlike the infalling Sgr leading arm debris there. Through use of "chemical fingerprinting", we conclude that these northern hemisphere M giants also are Sgr stars, likely trailing arm debris overlapping the leading arm in the north.Comment: Accepted for publication in Ap

A 2MASS All-Sky View of the Sagittarius Dwarf Galaxy: Variation of the Metallicity Distribution Function Along the Sagittarius Stream

We present reliable measurements of the metallicity distribution function (MDF) at different points along the tidal stream of the Sagittarius (Sgr) dwarf spheroidal (dSph) galaxy, based on high resolution, echelle spectroscopy of candidate M giant members of the Sgr system. The Sgr MDF is found to evolve significantly from a median [Fe/H] ~-0.4 in the core to ~-1.1 dex over a Sgr leading arm length representing ~2.5-3.0 Gyr of dynamical (i.e. tidal stripping) age. This is direct evidence that there can be significant chemical differences between current dSph satellites and the bulk of the stars they have contributed to the halo. Our results suggest that Sgr experienced a significant change in binding energy over the past several Gyr, which has substantially decreased its tidal boundary across a radial range over which there must have been a significant metallicity gradient in the progenitor galaxy. By accounting for MDF variation along the debris arms, we approximate the MDF Sgr would have had several Gyr ago. We also analyze the MDF of a moving group of M giants we previously discovered towards the North Galactic Cap having opposite radial velocities to the infalling Sgr leading arm stars there and propose that most of these represent Sgr trailing arm stars overlapping the Sgr leading arm in this part of the sky. If so, these trailing arm stars further demonstrate the strong MDF evolution within the Sgr stream.Comment: The new version is a much-expanded version moved from ApJL to ApJ and will appear in Dec. 1 editio

The Semantic Reader Project: Augmenting Scholarly Documents through AI-Powered Interactive Reading Interfaces

Scholarly publications are key to the transfer of knowledge from scholars to others. However, research papers are information-dense, and as the volume of the scientific literature grows, the need for new technology to support the reading process grows. In contrast to the process of finding papers, which has been transformed by Internet technology, the experience of reading research papers has changed little in decades. The PDF format for sharing research papers is widely used due to its portability, but it has significant downsides including: static content, poor accessibility for low-vision readers, and difficulty reading on mobile devices. This paper explores the question "Can recent advances in AI and HCI power intelligent, interactive, and accessible reading interfaces -- even for legacy PDFs?" We describe the Semantic Reader Project, a collaborative effort across multiple institutions to explore automatic creation of dynamic reading interfaces for research papers. Through this project, we've developed ten research prototype interfaces and conducted usability studies with more than 300 participants and real-world users showing improved reading experiences for scholars. We've also released a production reading interface for research papers that will incorporate the best features as they mature. We structure this paper around challenges scholars and the public face when reading research papers -- Discovery, Efficiency, Comprehension, Synthesis, and Accessibility -- and present an overview of our progress and remaining open challenges

Innovations for Sustainability: Pathways to an efficient and post-pandemic future

3rd Report prepared by The World in 2050 initiativ

Non-Abelian braiding of graph vertices in a superconducting processor

Indistinguishability of particles is a fundamental principle of quantum mechanics. For all elementary and quasiparticles observed to date - including fermions, bosons, and Abelian anyons - this principle guarantees that the braiding of identical particles leaves the system unchanged. However, in two spatial dimensions, an intriguing possibility exists: braiding of non-Abelian anyons causes rotations in a space of topologically degenerate wavefunctions. Hence, it can change the observables of the system without violating the principle of indistinguishability. Despite the well developed mathematical description of non-Abelian anyons and numerous theoretical proposals, the experimental observation of their exchange statistics has remained elusive for decades. Controllable many-body quantum states generated on quantum processors offer another path for exploring these fundamental phenomena. While efforts on conventional solid-state platforms typically involve Hamiltonian dynamics of quasi-particles, superconducting quantum processors allow for directly manipulating the many-body wavefunction via unitary gates. Building on predictions that stabilizer codes can host projective non-Abelian Ising anyons, we implement a generalized stabilizer code and unitary protocol to create and braid them. This allows us to experimentally verify the fusion rules of the anyons and braid them to realize their statistics. We then study the prospect of employing the anyons for quantum computation and utilize braiding to create an entangled state of anyons encoding three logical qubits. Our work provides new insights about non-Abelian braiding and - through the future inclusion of error correction to achieve topological protection - could open a path toward fault-tolerant quantum computing

Finishing the euchromatic sequence of the human genome

The sequence of the human genome encodes the genetic instructions for human physiology, as well as rich information about human evolution. In 2001, the International Human Genome Sequencing Consortium reported a draft sequence of the euchromatic portion of the human genome. Since then, the international collaboration has worked to convert this draft into a genome sequence with high accuracy and nearly complete coverage. Here, we report the result of this finishing process. The current genome sequence (Build 35) contains 2.85 billion nucleotides interrupted by only 341 gaps. It covers ∼99% of the euchromatic genome and is accurate to an error rate of ∼1 event per 100,000 bases. Many of the remaining euchromatic gaps are associated with segmental duplications and will require focused work with new methods. The near-complete sequence, the first for a vertebrate, greatly improves the precision of biological analyses of the human genome including studies of gene number, birth and death. Notably, the human enome seems to encode only 20,000-25,000 protein-coding genes. The genome sequence reported here should serve as a firm foundation for biomedical research in the decades ahead