搜索结果：Energy & fuels : an American Chemical Society journal

Low-carbon liquid fuels play a key role in energy system decarbonization scenarios. This study uses a multi-sector capacity expansion model of the contiguous United States to examine fuels production in deeply decarbonized energy systems. Our analysis evaluates how the shares of biofuels, synthetic fuels, and fossil liquid fuels change under varying assumptions about resource constraints (biomass and CO2 sequestration availability), fuel demand distributions, and supply flexibility to produce different fuel products. Across all scenarios examined, biofuels provide a substantial share of liquid fuel supply, while synthetic fuels deploy only when biomass or CO2 sequestration is assumed to be more limited. Fossil liquid fuels remain in all scenarios examined, primarily driven by the extent to which their emissions can be offset with removals. Limiting biomass increases biogenic CO2 capture within biofuel pathways, while limiting sequestration availability increases the share of captured atmospheric (including biogenic) carbon directed toward utilization for synthetic fuel production. While varying assumptions about liquid fuel demand distributions and fuel product supply flexibility a

Achieving chemical accuracy for molecular simulations remains a central challenge in computational chemistry. Here, we present an embedded correlated wavefunction transfer learning (ECW-TL) framework for accurately simulating molecular dynamics in the condensed phase. ECW-TL incorporates high-level electron exchange and correlation effects in ECW theory while preserving training and computational efficiency of machine learned interatomic potentials. We demonstrate the framework on Ca2+-CO32- ion pairing in aqueous solution, a key process underlying CO2 mineralization in seawater. As proof of principle, we first show that finetuning a DFT-revPBE-D3(BJ) baseline model with embedded-DFT-SCAN data reproduces the DFT-SCAN free-energy surface within 1 kcal/mol across all solvation states. Extending the framework to embedded MP2 and localized natural-orbital CCSD(T) further refines the free-energy profile, revealing the crucial role of exact electron exchange and correlation in determining ion-pair stability and structure. ECW-TL thus provides a general, data-efficient route for transferring CW accuracy to large-scale simulations of complex aqueous and interfacial chemical processes.

A physically motivated equation that determines the number of electrons of a molecule is proposed based on chemical common sense. It shows that all molecules are entangled in the number of electrons and results in the fundamental assumption of molecular energy convexity that underpins molecular quantum mechanics. The proposed physical principle includes the molecular size consistency principle as a special case. Application of wavefunction theory to the principle shows that an individual molecule with a noninteger number of electrons is locally physical albeit locally unreal. The energy of a molecule is piecewise linear with respect to its continuous number of electrons. The continuity of the number of electrons allows the definition of an electronic chemical potential of a single molecule. A state function equivalent to the energy of a molecule can be defined using the chemical potential as a variable. The aforementioned physical principle can alternatively be expressed as a simple additivity with the new state function. The latter also shows that the quantum entanglement in the number of electrons can be viewed as all molecules sharing the same chemical potential.

Fundamental experimental measurements of quantities such as ignition delay times, laminar flame speeds, and species profiles (among others) serve important roles in understanding fuel chemistry and validating chemical kinetic models. However, despite both the importance and abundance of such information in the literature, the community lacks a widely adopted standard format for this data. This impedes both sharing and wide use by the community. Here we introduce a new chemical kinetics experimental data format, ChemKED, and the related Python-based package for validating and working with ChemKED-formatted files called PyKED. We also review past and related efforts, and motivate the need for a new solution. ChemKED currently supports the representation of autoignition delay time measurements from shock tubes and rapid compression machines. ChemKED-formatted files contain all of the information needed to simulate experimental data points, including the uncertainty of the data. ChemKED is based on the YAML data serialization language, and is intended as a human- and machine-readable standard for easy creation and automated use. Development of ChemKED and PyKED occurs openly on GitHub

In this work, we study an integrated fault detection and classification framework called FARM for fast, accurate, and robust online chemical process monitoring. The FARM framework integrates the latest advancements in statistical process control (SPC) for monitoring nonparametric and heterogeneous data streams with novel data analysis approaches based on Riemannian geometry together in a hierarchical framework for online process monitoring. We conduct a systematic evaluation of the FARM monitoring framework using the Tennessee Eastman Process (TEP) dataset. Results show that FARM performs competitively against state-of-the-art process monitoring algorithms by achieving a good balance among fault detection rate (FDR), fault detection speed (FDS), and false alarm rate (FAR). Specifically, FARM achieved an average FDR of 96.97% while also outperforming benchmark methods in successfully detecting hard-to-detect faults that are previously known, including Faults 3, 9 and 15, with FDRs being 97.08%, 96.30% and 95.99%, respectively. In terms of FAR, our FARM framework allows practitioners to customize their choice of FAR, thereby offering great flexibility. Moreover, we report a significa

We review the charged particle and photon multiplicity, and transverse energy production in heavy-ion collisions starting from few GeV to TeV energies. The experimental results of pseudorapidity distribution of charged particles and photons at different collision energies and centralities are discussed. We also discuss the hypothesis of limiting fragmentation and expansion dynamics using the Landau hydrodynamics and the underlying physics. Meanwhile, we present the estimation of initial energy density multiplied with formation time as a function of different collision energies and centralities. In the end, the transverse energy per charged particle in connection with the chemical freeze-out criteria is discussed. We invoke various models and phenomenological arguments to interpret and characterize the fireball created in heavy-ion collisions. This review overall provides a scope to understand the heavy-ion collision data and a possible formation of a deconfined phase of partons via the global observables like charged particles, photons and the transverse energy measurement.

In this work, we study the correlation between interdisciplinarity of papers within physical sciences and their citations by using meta data of articles published in American Physical Society's Physical Review journals between 1985 to 2012. We use the Weitzman diversity index to measure the diversity of papers and authors, exploiting the hierarchical structure of PACS (Physics and Astronomy Classification Scheme) codes. We find that the fraction of authors with high diversity is increasing with time, where as the fraction of least diversity are decreasing, and moderate diversity authors have higher tendency to switch over to other diversity groups. The diversity index of papers is correlated with the citations they received in a given time period from their publication year. Papers with lower and higher end of diversity index receive lesser citations than the moderate diversity papers.

Publication patterns of 79 forest scientists awarded major international forestry prizes during 1990-2010 were compared with the journal classification and ranking promoted as part of the 'Excellence in Research for Australia' (ERA) by the Australian Research Council. The data revealed that these scientists exhibited an elite publication performance during the decade before and two decades following their first major award. An analysis of their 1703 articles in 431 journals revealed substantial differences between the journal choices of these elite scientists and the ERA classification and ranking of journals. Implications from these findings are that additional cross-classifications should be added for many journals, and there should be an adjustment to the ranking of several journals relevant to the ERA Field of Research classified as 0705 Forestry Sciences.

We collected the transverse momentum (mass) spectra of charged hadrons ($π^{-}$, $π^{+}$, $K^{-}$, $K^{+}$, $\overline{p}$, and $p$) produced in collisions over a center-of-mass energy range from 2.70 to 200 GeV (per nucleon pair). The modified Tsallis--Pareto-type function (the TP-like function) with average transverse flow velocity is used to describe the contribution of participant or constituent quarks to transverse momentum of considered hadron. The experimental spectra of $π^{\mp}$ and $K^{\mp}$ (or $\overline{p}$ and $p$) are fitted by the convolution of two (or three) TP-like functions due to the fact that two (or three) constituent quarks are regarded as two (or three) energy resources in the formation of considered hadron. From the reasonable fits to the spectra, the thermal freeze-out parameters are extracted, and the pseudo-entropy is newly defined and extracted. Some parameters quickly change in the energy range of less than 7.7 GeV, and slowly change in the energy range of greater than 7.7 GeV, indicating the variation of collision mechanism at around 7.7 GeV.

The origin of a chemical reaction between two reactant atoms is associated to the activation energy, with the assumption that, high-energy collisions between these atoms, are the ones that overcome the activation energy. Here, we (i) show that a stronger attractive van der Waals (vdW) and electron-ion Coulomb interactions between two polarized atoms are responsible to initiate a chemical reaction, either before or after the collision. We derive this stronger vdW attraction formula exactly using the quasi one-dimensional Drude model within the ionization energy theory and the energy-level spacing renormalization group method. Along the way, we (ii) expose the precise physical mechanism responsible for the existence of a stronger vdW interaction for both long and short distances, and also show how to technically avoid the electron-electron Coulomb repulsion between polarized electrons from these two reactant atoms. Finally, we properly and correctly associate the existence of this stronger attraction to Ramachandran's 'normal limits' (distance shorter than what is allowed by the standard vdW bond) between chemically nonbonded atoms.

American options are the reference instruments for the model calibration of a large and important class of single stocks. For this task, a fast and accurate pricing algorithm is indispensable. The literature mainly discusses pricing methods for American options that are based on Monte Carlo, tree and partial differential equation methods. We present an alternative approach that has become popular under the name de-Americanization in the financial industry. The method is easy to implement and enjoys fast run-times. Since it is based on ad hoc simplifications, however, theoretical results guaranteeing reliability are not available. To quantify the resulting methodological risk, we empirically test the performance of the de-Americanization method for calibration. We classify the scenarios in which de-Americanization performs very well. However, we also identify the cases where de-Americanization oversimplifies and can result in large errors.

Since most of the traded options on individual stocks is of American type it is of interest to generalize the results obtained in semi-static trading to the case when one is allowed to statically trade American options. However, this problem has proved to be elusive so far because of the asymmetric nature of the positions of holding versus shorting such options. Here we provide a unified framework and generalize the fundamental theorem of asset pricing (FTAP) and hedging dualities in arXiv:1502.06681 (to appear in Annals of Applied Probability) to the case where the investor can also short American options. Following arXiv:1502.06681, we assume that the longed American options are divisible. As for the shorted American options, we show that the divisibility plays no role regarding arbitrage property and hedging prices. Then using the method of enlarging probability spaces proposed in arXiv:1604.05517, we convert the shorted American options to European options, and establish the FTAP and sub- and super-hedging dualities in the enlarged space both with and without model uncertainty.

We study the Compton-rocket effect of strong radiation force accelerating electrons in an opaque fireshell (or fire spot) of dense photons and electron-positron pairs, whose temperature is spatially inhomogeneous and exceeds the electron mass. We find the possibility of the charged-particle acceleration and the avalanche runaway process, leading to a non-trivial probability of ultra-high-energy (UHE) electrons and protons, which subsequently produce very-high-energy (VHE) photons and neutrinos. In a simplified one-dimensional model, we qualitatively show such peculiar dynamics using the fireball, Gamma-Ray Burst central engine, whose inner part inflows and forms a gravitationally trapped fireshell (halo) around the horizon of a black hole. The fireshell is metastable, cooling via UHE particle emissions and blackbody radiation. We calculate the UHE particle luminosity varying in time, and discuss the peculiar features of such produced UHE particles, which lead to VHE particles, in connection with possible numerical simulations, observations and experiments.

Large Language Models (LLMs) have substantially driven scientific progress in various domains, and many papers have demonstrated their ability to tackle complex problems with creative solutions. Our paper introduces a new foundation model, nach0, capable of solving various chemical and biological tasks: biomedical question answering, named entity recognition, molecular generation, molecular synthesis, attributes prediction, and others. nach0 is a multi-domain and multi-task encoder-decoder LLM pre-trained on unlabeled text from scientific literature, patents, and molecule strings to incorporate a range of chemical and linguistic knowledge. We employed instruction tuning, where specific task-related instructions are utilized to fine-tune nach0 for the final set of tasks. To train nach0 effectively, we leverage the NeMo framework, enabling efficient parallel optimization of both base and large model versions. Extensive experiments demonstrate that our model outperforms state-of-the-art baselines on single-domain and cross-domain tasks. Furthermore, it can generate high-quality outputs in molecular and textual formats, showcasing its effectiveness in multi-domain setups.

Using "Analyze Results" at the Web of Science, one can directly generate overlays onto global journal maps of science. The maps are based on the 10,000+ journals contained in the Journal Citation Reports (JCR) of the Science and Social Science Citation Indices (2011). The disciplinary diversity of the retrieval is measured in terms of Rao-Stirling's "quadratic entropy." Since this indicator of interdisciplinarity is normalized between zero and one, the interdisciplinarity can be compared among document sets and across years, cited or citing. The colors used for the overlays are based on Blondel et al.'s (2008) community-finding algorithms operating on the relations journals included in JCRs. The results can be exported from VOSViewer with different options such as proportional labels, heat maps, or cluster density maps. The maps can also be web-started and/or animated (e.g., using PowerPoint). The "citing" dimension of the aggregated journal-journal citation matrix was found to provide a more comprehensive description than the matrix based on the cited archive. The relations between local and global maps and their different functions in studying the sciences in terms of journal lit

In this minireview article, we examine the inconsistent results of thermal parameters derived from various models in high-energy collisions. Through a comprehensive literature review and based on the average transverse momentum or the root-mean-square transverse momentum, we propose model-independent parameters to address these inconsistencies. The relevant parameters include: the initial temperature, the effective temperature, the kinetic freeze-out temperature, and the average transverse velocity. Our findings indicate that these four parameters are larger in central collisions, within central rapidity regions, at higher energies, and in larger collision systems. As collision energy increases, excitation functions for all four parameters rise rapidly (slowly) within ranges below (above) approximately 7.7 GeV. At higher energies (>39) GeV, fluctuations occur in trends for these excitation functions, with only slight changes observed in their growth rates. Additionally, this work reveals a mass-dependent multi-temperature scenario pertaining to both initial states and kinetic freeze-out processes.

This white paper describes the LSST Dark Energy Science Collaboration (DESC), whose goal is the study of dark energy and related topics in fundamental physics with data from the Large Synoptic Survey Telescope (LSST). It provides an overview of dark energy science and describes the current and anticipated state of the field. It makes the case for the DESC by laying out a robust analytical framework for dark energy science that has been defined by its members and the comprehensive three-year work plan they have developed for implementing that framework. The analysis working groups cover five key probes of dark energy: weak lensing, large scale structure, galaxy clusters, Type Ia supernovae, and strong lensing. The computing working groups span cosmological simulations, galaxy catalogs, photon simulations and a systematic software and computational framework for LSST dark energy data analysis. The technical working groups make the connection between dark energy science and the LSST system. The working groups have close linkages, especially through the use of the photon simulations to study the impact of instrument design and survey strategy on analysis methodology and cosmological pa

Open data are characterized by a number of economic, technological, innovative and social benefits. They are seen as a significant contributor to the city's transformation into Smart City. This is all the more so when the society is on the border of Society 5.0, i.e., shift from the information society to a super smart society or society of imagination takes place. However, the question constantly asked by open data experts is, what are the key factors to be met and satisfied in order to achieve promised benefits? The current trend of openness suggests that the principle of openness should be followed not only by data but also research, education, software, standard, hardware etc., it should become a philosophy to be followed at different levels, in different domains. This should ensure greater transparency, eliminating inequalities, promoting, and achieving sustainable development goals. Therefore, many agendas now have openness as a prerequisite. This chapter deals with concepts of open (government) data and Society 5.0 pointing to their common objectives, providing some success stories of open data use in smart cities or transformation of cities towards smart cities, mapping the

After reviewing the sound speeds in various forms and conditions of matter, we investigate the sound speed of hadronic matter that has decoupled from the hot and dense system formed during high-energy collisions. We comprehensively consider factors such as energy loss of the incident beam, rapidity shift of leading nucleons, and the Landau hydrodynamic model for hadron production. The sound speed is related to the width or standard deviation of the Gaussian rapidity distribution of hadrons. The extracted square speed of sound lies within a range from 0 to 1/3 in most cases. For scenarios exceeding this limit, we also provide an explanation.