gebhart/patrepeval huggingface dataset:
Accuracy limit of rigid 3-point water models (2016)

Classical 3-point rigid water models are most widely used due to their computational efficiency. Recently, we introduced a new approach to constructing classical rigid water models [S. Izadi et al., J. Phys. Chem. Lett. 5, 3863 (2014)], which permits a virtually exhaustive search for globally optimal model parameters in the sub-space that is most relevant to the electrostatic properties of the water molecule in liquid phase. Here we apply the approach to develop a 3-point Optimal Point Charge (OPC3) water model. OPC3 is significantly more accurate than the commonly used water models of same class (TIP3P and SPCE) in reproducing a comprehensive set of liquid bulk properties, over a wide range of temperatures. Beyond bulk properties, we show that OPC3 predicts the intrinsic charge hydration asymmetry (CHA) of water - a characteristic dependence of hydration free energy on the sign of the solute charge - in very close agreement with experiment. Two other recent 3-point rigid water models, TIP3PFB and H2ODC, each developed by its own, completely different optimization method, approach the global accuracy optimum represented by OPC3 in both the parameter space and accuracy of bulk properties. Thus, we argue that an accuracy limit of practical 3-point rigid non-polarizable models has effectively been reached; remaining accuracy issues are discussed.
New Ruthenium Nitrosyl Pincer Complexes Bearing an O2Ligand. Mono-Oxygen Transfer (2015)

We report on Ru((II))(μ(2)-O2) nitrosyl pincer complexes that can return to their original Ru(0) state by reaction with mono-oxygen scavengers. Potential intermediates were calculated by density functional theory (DFT) and a mechanism is proposed, revealing a new type of metal-ligand cooperation consisting of activation of the O2 moiety by both the metal center and the NO ligand. Reaction of the Ru(0) nitrosyl complex 1 with O2 quantitatively yielded the crystallographically characterized Ru((II)) (μ(2)-O2) nitrosyl complex 2. Reaction of 2 with the mono-oxygen scavengers phosphines or CO gave the Ru(0) complex 1 and phosphine oxides, or the carbonyl complex 3 (1 trapped by CO) and CO2, respectively. Reaction of 2 with 1 equiv of phosphine at room temperature or -40 °C resulted in immediate formation of half an equivalent of 1 and 1 equiv of phosphine oxide, while half an equivalent of 2 remained unchanged. Overnight reaction at room temperature of 2 with excess CO (≥3 equiv) resulted in 3 and CO2 gas as the only products. Reaction of 1 with 1 equiv of mono-oxygen source (dioxirane) at -78 °C yielded the Ru((II))(μ(2)-O2) complex 2. Similarly, reaction of the Ru(0) dearomatized complex 4 with O2 led to the crystallographicaly characterized Ru((II))(μ(2)-O2) complex 5. Further reaction of 5 with mono-oxygen scavengers (phosphines or CO) led to the Ru(0) complex 4 and phosphine oxides or complex 6 (4 trapped by CO) and CO2. When instead only 1 equiv of 5 was reacted with 1 equiv of phosphine at room temperature, immediate formation of half an equivalent of 4 and 1 equiv of phosphine oxide took place, while half an equivalent of 5 remained unchanged. When 5 reacted with an excess of CO (≥3 equiv), complex 6 and CO2 gas were the only products obtained. DFT studies indicate a new mode of metal-ligand cooperation involving the nitrosyl ligand in the oxygen transfer process.
Technologies for Quantum Key Distribution Networks Integrated With Optical Communication Networks (2009)

Secure networks composed of optical networks and quantum key distribution (QKD) are considered in this paper. A network layer structure is defined to focus on issues important with respect to the QKD network layer that controls QKD links and supplies a secure key for message transmission. A multiple-user QKD network layer can be constructed with timing synchronization, secure key sharing between indirectly connected nodes with switched QKD systems and key relays, and key management to control the volume of key generation and supply in response to the demand from optical network nodes.
Metal–Organic Frameworks: Lanthanide–Organic Framework Nanothermometers Prepared by Spray‐Drying (Adv. Funct. Mater. 19/2015) (2015)

Nanoparticles of the first lanthanide-organic framework prepared by a spray-drying method are used by J. Rocha, L. D. Carlos, and team as luminescent thermometers operating in the 10–325 K range (emission quantum yield of 0.25). The system presented on page 2824 is the most sensitive cryogenic nanothermometer reported so far, combining high thermal sensitivity (5.96%.K−1 at 25 K), repeatibility (99%), and low-temperature uncertainty (0.02 K at 25 K).
Hexagonal ErMnO3 (2001)

The crystal structure of hexagonal ErMnO3, erbium manganese trioxide, has been determined at room temperature. It is isomorphous with YMnO3. Although we observed inversion twinning, similar to YMnO3, the twin fractions do not have a 1:1 ratio, and the crystals are expected to show net ferroelectricity.
IEEE 802.11 protocol: design and performance evaluation of an adaptive backoff mechanism (2000)

In WLANs, the medium access control (MAC) protocol is the main element that determines the efficiency of sharing the limited communication bandwidth of the wireless channel. The fraction of channel bandwidth used by successfully transmitted messages gives a good indication of the protocol efficiency, and its maximum value is referred to as protocol capacity. In a previous paper we have derived the theoretical limit of the IEEE 802.11 MAC protocol capacity. In addition, we showed that if a station has an exact knowledge of the network status, it is possible to tune its backoff algorithm to achieve a protocol capacity very close to its theoretical bound. Unfortunately, in a real case, a station does not have an exact knowledge of the network and load configurations (i.e., number of active stations and length of the message transmitted on the channel) but it can only estimate it. In this work we analytically study the performance of the IEEE 802.11 protocol with a dynamically tuned backoff based on the estimation of the network status. Results obtained indicate that under stationary traffic and network configurations (i.e., constant average message length and fixed number of active stations), the capacity of the enhanced protocol approaches the theoretical limits in all the configurations analyzed. In addition, by exploiting the analytical model, we investigate the protocol performance in transient conditions (i.e., when the number of active stations sharply changes).
The dominant {001} facet-dependent enhanced visible-light photoactivity of ultrathin BiOBr nanosheets (2014)

The ability to suppress the recombination of the photoinduced charges is the key prerequisite for an excellent photocatalyst, which has attracted extensive and continuous interest in the field of photocatalysis. Herein, we presented a convenient strategy for the one-step selective synthesis of ultrathin BiOBr nanosheets with atomic thickness through a simple solvothermal method. These ultrathin BiOBr nanosheets not only show high exposure percentage of active (001) facets but also have an optimized band structure, which synergistically facilitates the electron-hole pair separation to realize significantly promoted visible-light photocatalytic activity. Our results provide a new avenue and direction for the design of photocatalysts with high visible-light photocatalytic performance.
Conservative Oxygen Therapy in Mechanically Ventilated Patients (2014)

Conservative oxygen therapy in mechanically ventilated ICU patients was feasible and free of adverse biochemical, physiological, or clinical outcomes while allowing a marked decrease in excess oxygen exposure. Our study supports the safety and feasibility of future pilot randomized controlled trials of conventional compared with conservative oxygen therapy.
Chromatogram obtained by GC of the reaction mix after the transesterification of sunflower oil and ethanol performed by the processed supernatant of strain AE2B 122. (2015)

&lt;p&gt;Cetane was used as an internal standard. FAEE: Fatty Acid Ethyl Ester; MG: MonoGlyceride; DG: DiGlyceride; TG: TriGlyceride. The double-lined arrow indicates the retention time expected for glycerol as previously reported &lt;a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0104063#pone.0104063-Verdugo1" target="_blank"&gt;[5]&lt;/a&gt;, &lt;a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0104063#pone.0104063-Luna1" target="_blank"&gt;[6]&lt;/a&gt;.&lt;/p&gt;
Performance Comparison of Two Types of Technologies Associated with a Positive Energy Building: a Reversible Heat Pump/orc Unit and a Heat Pump Coupled with PV Panels (2016)

To achieve the 20-20-20 targets in 2020 and the European objectives in the longer term, it is imperative to drastically reduce greenhouse gas emissions from the residential building sector. In this context, the development of Positive Energy Buildings (PEB) is promising. This work compares the annual performance of two competing systems. First, a conventional solution, consisting of a passive house coupled with a water to water heat pump and photovoltaic panels (HP/PV). On the other hand, a passive house with a solar thermal roof combined with a reversible heat pump unit / organic Rankine cycle (HP/ORC). Both systems are designed for a maximum net electrical output of 5.29 kW. Dynamic simulations are performed using the Dymola software. The net annual electrical production (considering electricity consumed to fulfil the thermal load of the building) is 667 kWh for the reversible HP/ORC system and 3835 kWh for the HP/PV system in the basic Danish study case. Following that, a study of influence with different climates is performed and some guidelines are deduced to select optimum study cases where the HP/ORC system could become more competitive than the HP/PV classical solution.
ARMS (2003)

In this demonstration we present the ARMS system which enables secure and adaptive rich media streaming to a large-scale, heterogeneous client population. The ARMS system dynamically adapts streams to available bandwidth, client capabilities, packet loss, and administratively imposed policies - all while maintaining full content security. The ARMS system is completely standards compliant and to our knowledge is the first such end-to-end MPEG-4-based system.
(Hydroxymethyl)acylfulvene:  An Illudin Derivative with Superior Antitumor Properties (1996)

Reaction of the fungal sesquiterpene illudin S with excess paraformaldehyde in dilute H2SO4 gives (hydroxymethyl)acylfulvene. The primary allylic hydroxyl thus formed can undergo very facile replacement by a variety of nucleophiles. (Hydroxymethyl)acylfulvene (MGI.114) was more toxic than a precursor, acylfulvene, but less toxic than the parent compound illudin S to HL 60 cells.
mesoscale Hydrologic Model - mHM v5.11.2 (2021)

<strong>Release Notes mHM v5.11.2 (Jul 2021)</strong> <em>Enhancements</em> documentation modernized with doxygen-awesome-css (!86) cmake update to be able to install mHM (<code>cmake --install</code>) (!85) added pFUnit tests thanks to Nicola Döring (!76) link to a new YouTube tutorial for compiling mHM with cygwin by Mehmet Cüneyd Demirel added to the documentation (!74) NetCDF output: add deflate and precision option to namelists (!73) refactor cmake workflow (!72) <em>Bugfixes</em> fixed: <code>mrm</code> tried to write output even if routing was switched off (!82) unreachable <code>else</code> branch in <code>feddes_et_reduction</code> removed (!77) unnecessary <code>inout</code> variable intent in <code>soil_moisture</code> removed (!77)
Human cytomegalovirus inhibits Akt-mediated eNOS activation through upregulating PTEN (phosphatase and tensin homolog deleted on chromosome 10) (2005)

In summary, our findings suggest that inhibition of eNOS leading to endothelial dysfunction may be a basis of the pro-atherogenic effects of HCMV. Importantly, upregulation of PTEN and activation of stress signal p38 MAPK are involved in HCMV's inhibitory effects on eNOS activation.
Abstract 14448: National Adherence to Guideline-Directed Medical Management of Aortic Disease (2021)

Introduction: Guidelines for the medical management of aortic (AD) and coronary artery disease (CAD) recommend treatment for hypertension (HTN), hyperlipidemia (HLD), and tobacco use (TU) (Class 1). Hypothesis: Adherence to guidelines for the management of AD is low, and inferior to CAD. Methods: Adults in the Clinformatics Data Mart database diagnosed with AD or CAD and concomitant HTN, HLD, and/or TU between 2004 and 2019 were included. Those with less than six months of continuous enrollment or prior cardiovascular procedures were excluded. Adherence was calculated as the proportion of patients with a given comorbidity (or combination thereof) who received a prescription for the appropriate intervention. Any beta-blocker, ACEi, or ARB for HTN. Any statin for HLD. Bupropion, varenicline, or referral to counseling for TU. Composite adherence for patients with AD and CAD was compared using a Z-test. Temporal trends were analyzed using a Chi-square test for trend. Results: There were 354,851 patients with AD and 907,997 with CAD who met the inclusion criteria. Composite adherence was 50% for those with AD compared to 59% for CAD (p&lt;0.01). No clinically-significant changes in composite adherence overtime occurred for either group (Figure 1A). Among those with AD, adherence was highest among those with HTN alone (73%), followed by combined HTN/HLD (58%) and HLD alone (45%). Diagnosis of TU was associated with lower adherence across all risk factor combinations. There has been a significant improvement in adherence for TU overtime (p&lt;0.01) (Figure 1B). Conclusions: Adherence to guidelines for medical management of AD is low, and significantly lower than for CAD.
Gear pump eclipses traditional chemical metering pumps (2006)

Think about choosing a metering pump for chemical duties and the automatic reaction is to go either for a reciprocating plunger pump or a diaphragm pump. However, Bryan Orchard argues that where low to moderate pressure application are encountered, rotary gear pumps still have a role to play.
Biased emotional attention in post-traumatic stress disorder: a help as well as a hindrance? (2007)

These findings document that hyper-responsiveness to threat but not to positive stimuli is specific for patients with PTSD.
Factors affecting cholesterol monohydrate crystal nucleation time in model systems of supersaturated bile. (1985)

We explored the influence of several compositional factors considered capable of influencing the nucleation time of model biles supersaturated in cholesterol. In addition to the classical techniques, e.g., electron microscopy and quasielastic light scattering, employed for size measurement and structural assessment, we employed a novel technique, i.e., video-enhanced microscopy, for particle evaluation in these polydisperse systems which often may simultaneously contain isolated small vesicles, their complex aggregates, and small cholesterol monohydrate crystals. The factors we studied included dilution, degree of cholesterol supersaturation, bile salt/lecithin molar ratio, and Ca2+ concentration. Dilution markedly raised the degree of cholesterol saturation, prolonged nucleation time for cholesterol monohydrate crystals, and favored formation of metastable small unilamellar vesicles. Increasing the degree of cholesterol supersaturation as an independent variable in more concentrated systems both shortened the nucleation time and favored spontaneous formation of a relatively small number of isolated vesicles. A decrease in bile salt/lecithin molar ratio within the physiologically relevant range was accompanied by a prolonged nucleation time and favored spontaneous vesicle formation. Large numbers of small unilamellar vesicles were observed even in concentrated model bile solutions (total lipids: 20 g/dl) when the bile salt/lecithin molar ratio was 1.9 or less. At physiological concentrations, Ca2+ promoted nucleation of cholesterol monohydrate crystals only in vesicle-containing solutions. Taken together, the following conclusions can be drawn. First, spontaneous vesicle formation in dilute systems prolongs solid cholesterol crystal nucleation. It can thus provide a supplementary non-micellar mode of cholesterol transport in micellar systems of supersaturated human bile. Second, dilution, degree of cholesterol supersaturation, and a decrease in bile salt/lecithin ratio prolong cholesterol crystal nucleation time and favor spontaneous vesicle formation. With increasing calcium concentrations, opposite effects are observed. Third, the presence of vesicles may help to account for the frequently observed and otherwise unexplained remarkable degree of metastable supersaturation and prolonged metastability (delayed nucleation time) for cholesterol in human bile.
Solitons in 2D optically-induced photonic lattices (2004)

We report the first experimental observation of 2D optical lattice solitons. We discuss soliton photonics and present our recent progress on vector, vortex, and random-phase solitons in nonlinear periodic structures.
Numerical Study on Start-up Characteristics of Oscillating Heat Pipes with Check Valves (2017)

Takurou Daimaru, Tohoku University, Japan
Multi-Dimensional Modeling of Combustion in Compression Ignition Engines Operating with Variable Charge Premixing Levels (2011)

&lt;div class="section abstract"&gt;&lt;div class="htmlview paragraph"&gt;Premixed combustion modes in compression ignition engines are studied as a promising solution to meet fuel economy and increasingly stringent emissions regulations. Nevertheless, PCCI combustion systems are not yet consolidated enough for practical applications. The high complexity of such combustion systems in terms of both air-fuel charge preparation and combustion process control requires the employment of robust and reliable numerical tools to provide adequate comprehension of the phenomena. Object of this work is the development and validation of suitable models to evaluate the effects of charge premixing levels in diesel combustion. This activity was performed using the Lib-ICE code, which is a set of applications and libraries for IC engine simulations developed using the OpenFOAM® technology. In particular, a turbulence-chemistry interaction model, based on the simple Eddy Dissipation Approach, was introduced to account for the effects of turbulent mixing on chemical reaction rates. It is a tentative solution to represent the effects of sub-grid mixing on the chemical reaction rates when detailed reaction mechanisms are adopted. Chemical reaction rates were computed by a robust semi-implicit extrapolation method for integrating stiff Ordinary Differential Equations with monitoring of both local and global error to adjust step-size. To reduce the CPU time when detailed chemistry was used, both the ISAT (in-situ adaptive tabulation) and DAC (dynamic adaptive chemistry) techniques were adopted in combination. Simulations were performed by varying the charge premixing level from the typical diesel combustion mode towards an almost completely premixed/HCCI mode using n-heptane, whose injected mass was split between port-injection and direct-injection. This allowed a detailed investigation of the "mixed injection conditions," that are typical of dual fuel configurations without employing fuels of different chemical nature, composition and ignition tendency. The choice of using a single fuel was motivated by the need to isolate the effects of different premixing levels and the resulting interaction between the charge and the fuel spray. Measurements for validation were collected by means of specific experiments on a fully instrumented single-cylinder research engine, having the injection and the combustion systems architecture typical of the current light-duty diesel engine technology. To realize homogeneous air-fuel charge, the intake manifold is modified to provide the desired extent of fuel port-injection.&lt;/div&gt;&lt;/div&gt;
Iterative Interference Cancellation in FBMC-QAM Systems (2019)

In this paper, we evaluate iterative interference cancellation (IIC) as a method to remove the intrinsic interference terms in filter bank multicarrier - quadrature amplitude modulation (FBMC-QAM) systems. We propose an IIC receiver that separates the received signal into even- and odd-numbered subcarrier components and use the demodulated even- and odd-numbered subcarrier symbols to iteratively remove the effect of interference. Numerical results show that the out-of-band emission performance of the IIC FBMC-QAM system is superior to that of OFDM and conventional FBMC-QAM. Bit error rate (BER) simulation results also indicate that the proposed IIC FBMC-QAM can effectively improve BER performance under different time-varying channels.
Implementation of Nationwide Real-time Whole-genome Sequencing to Enhance Listeriosis Outbreak Detection and Investigation (2016)

Listeria monocytogenes (Lm) causes severe foodborne illness (listeriosis). Previous molecular subtyping methods, such as pulsed-field gel electrophoresis (PFGE), were critical in detecting outbreaks that led to food safety improvements and declining incidence, but PFGE provides limited genetic resolution. A multiagency collaboration began performing real-time, whole-genome sequencing (WGS) on all US Lm isolates from patients, food, and the environment in September 2013, posting sequencing data into a public repository. Compared with the year before the project began, WGS, combined with epidemiologic and product trace-back data, detected more listeriosis clusters and solved more outbreaks (2 outbreaks in pre-WGS year, 5 in WGS year 1, and 9 in year 2). Whole-genome multilocus sequence typing and single nucleotide polymorphism analyses provided equivalent phylogenetic relationships relevant to investigations; results were most useful when interpreted in context of epidemiological data. WGS has transformed listeriosis outbreak surveillance and is being implemented for other foodborne pathogens.
Harmonics in multiplicative and additive noise: parameter estimation using cyclic statistics (1995)

The problem of concern here is parameter estimation of harmonics in the presence of multiplicative and additive noise. Cyclic statistics are employed to estimate the frequencies and phases, after which the time series is demodulated and cumulants of the noise processes are estimated. The latter are then supplied to linear or nonlinear cumulant-based algorithms to identify ARMA model parameters for the noises. Cyclic statistics and higher order spectra-based approaches are shown to yield the same frequency estimates. Simulation examples illustrate the algorithms.< <ETX xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">&gt;</ETX>
Evaluating longitudinal shear as a forage maceration technique (1985)

ABSTRACT ALFALFA can be dried rapidly if it is macerated and formed into a mat. Maceration must severely condition the plant for rapid drying and still maintain fiber length to insure mat strength. A maceration method which produces these physical qualities involves repeated shearing of the plant stem along its length. The effects of stem segment, plant maturity and harvest on the longitudinal shear properties of alfalfa were studied. Results indicate that longitudinal shear of alfalfa stems requires less than 1/10 the reported energy to shear alfalfa transversely. Therefore, energy requirements for maceration should be comparable with those of other alfalfa processes.
ChemInform Abstract: FRASSHEMMENDE WIRKUNG VON SAPONINEN AUF TERMITEN (ISOPTERA, RETICULITERMES) (1970)

Abstract An 28 Spirostanol‐, Triterpen‐ und Steroidalkaloid‐Glykosiden und ‐Aglyko‐ 4 nen wurde eine z.T. starke fraßhemmende Wirkung auf Termiten beobachtet.