The Experts below are selected from a list of 246 Experts worldwide ranked by ideXlab platform
Tian Fengjun - One of the best experts on this subject based on the ideXlab platform.
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Technology of Comperhensive Utilization of Inter Crystal Brine in Tulantai Salt-Saltpeter Lake
Journal of Salt and Chemical Industry, 2008Co-Authors: Tian FengjunAbstract:In light of theorectical analysis of the phase diagram of Na+,Mg2+∥Cl-,SO2-4—H2O system,and based on experiments of low-temperature refrigeraton and room-temperature evaporation of inter-crystal brine in Tulantai salt-Saltpeter lake,Inner Mongolia,the processes and parameters for the comprehensive utilization of brine were optimized.Meanwhile,we put forward a cost-effective and plausible comprehensive utilization program of exploring Tulantai salt-Saltpeter lake.
X Blase - One of the best experts on this subject based on the ideXlab platform.
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excited states properties of organic molecules from density functional theory to the gw and bethe salpeter green s function formalisms
Philosophical Transactions of the Royal Society A, 2014Co-Authors: Carina Faber, Ivan Duchemin, Claudio Attaccalite, Paul Boulanger, X BlaseAbstract:Many-body Green's function perturbation theories, such as the GW and Bethe-Salpeter formalisms, are starting to be routinely applied to study charged and neutral electronic excitations in molecular organic systems relevant to applications in photovoltaics, photochemistry or biology. In parallel, density functional theory and its time-dependent extensions significantly progressed along the line of range-separated hybrid functionals within the generalized Kohn-Sham formalism designed to provide correct excitation energies. We give an overview and compare these approaches with examples drawn from the study of gas phase organic systems such as fullerenes, porphyrins, bacteriochlorophylls or nucleobases molecules. The perspectives and challenges that many-body perturbation theory is facing, such as the role of self-consistency, the calculation of forces and potential energy surfaces in the excited states, or the development of embedding techniques specific to the GW and Bethe-Salpeter equation formalisms, are outlined.
Gao Ligang - One of the best experts on this subject based on the ideXlab platform.
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Analysis of Phase Diagram for the Comprehensive Utilization of Inter-Crystal Brine in Tulaitai Salt-Saltpeter Lake
Journal of Salt and Chemical Industry, 2007Co-Authors: Gao LigangAbstract:In light of the corresponding Na+,Mg2+∥Cl-,SO2-4-H2O system phase diagrams at 25℃,-15℃,we explored the low-temperature refrigeration and room-temperature salting-out behaviors of the brine from Tulantai salt-Saltpeter lake,Inner Mongolia,As results,it was able to propose an array of processes for the comprehensive application of this brine,and it also offered solid theorectical basis for the realization of those processes.
Carina Faber - One of the best experts on this subject based on the ideXlab platform.
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excited states properties of organic molecules from density functional theory to the gw and bethe salpeter green s function formalisms
Philosophical Transactions of the Royal Society A, 2014Co-Authors: Carina Faber, Ivan Duchemin, Claudio Attaccalite, Paul Boulanger, X BlaseAbstract:Many-body Green's function perturbation theories, such as the GW and Bethe-Salpeter formalisms, are starting to be routinely applied to study charged and neutral electronic excitations in molecular organic systems relevant to applications in photovoltaics, photochemistry or biology. In parallel, density functional theory and its time-dependent extensions significantly progressed along the line of range-separated hybrid functionals within the generalized Kohn-Sham formalism designed to provide correct excitation energies. We give an overview and compare these approaches with examples drawn from the study of gas phase organic systems such as fullerenes, porphyrins, bacteriochlorophylls or nucleobases molecules. The perspectives and challenges that many-body perturbation theory is facing, such as the role of self-consistency, the calculation of forces and potential energy surfaces in the excited states, or the development of embedding techniques specific to the GW and Bethe-Salpeter equation formalisms, are outlined.
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Electron–phonon coupling and charge-transfer excitations in organic systems from many-body perturbation theory
Journal of Materials Science, 2012Co-Authors: Carina Faber, Ivan Duchemin, Thierry Deutsch, Claudio Attaccalite, Valerio Olevano, Xavier BlaseAbstract:We review in this article recent developments within the framework of ab initio many-body perturbation theory aiming at providing an accurate description of the electronic and excitonic properties of π-conjugated organic systems currently used in organic photovoltaic cells. In particular, techniques such as the GW and Bethe–Salpeter formalisms are being benchmarked for acenes, fullerenes, porphyrins, phthalocyanines, and other molecules of interest for solar energy applications. It is shown that not only the electronic properties, but also the electron–phonon coupling matrix elements, and the charge-transfer excitations in donor/acceptor complexes, are accurately described. The present calculations on molecules containing up to a hundred atoms are based on a recently developed Gaussian auxiliary basis implementation of the GW and Bethe–Salpeter formalism, including full dynamics with contour-deformation techniques, as implemented in the Fiesta code.
Susan M Duncan - One of the best experts on this subject based on the ideXlab platform.
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EXAMINING EARLY NINETEENTH CENTURY Saltpeter CAVES:
2014Co-Authors: An Archaeological Perspective, Susan M DuncanAbstract:During the War of 1812, the southeastern United States experienced a drastic need for Saltpeter to be used in gunpowder. The limestone caves of Kentucky became the focal point of a brief, but vital, mining industry. Two production models are drawn from the extant literature and compared to Saltpeter Cave, an archaeological case study site in northeastern Kentucky. Equipment types, production systems, and water-transport systems are discussed vis-à-vis their function in each production model. In the early part of the nineteenth century, Kentucky led the southeastern United States in Saltpeter production. Many of the state’s limestone caves proved to be quite prolific sources for this critical ingredient of gunpowder. The arid conditions necessary for the presence of nitrates have also resulted in the excellent preservation of much of the equipment used in the mines (For a discussion of the origin of nitrates in limestone caves, please see Lewis, 1992, and a reply by Hill, 1992.) It seems that in many Saltpeter mines when the war was over and the price of Saltpeter plummeted, the miners literally droppe
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examining early nineteenth century Saltpeter caves an archaeological perspective
1997Co-Authors: Susan M DuncanAbstract:During the War of 1812, the southeastern United States experienced a drastic need for Saltpeter to be used in gunpowder. The limestone caves of Kentucky became the focal point of a brief, but vital, mining industry. Two production models are drawn from the extant literature and compared to Saltpeter Cave, an archaeological case study site in northeastern Kentucky. Equipment types, production systems, and water-transport systems are discussed vis-a-vis their function in each production model. In the early part of the nineteenth century, Kentucky led the southeastern United States in Saltpeter production. Many of the state’s limestone caves proved to be quite prolific sources for this critical ingredient of gunpowder. The arid conditions necessary for the presence of nitrates have also resulted in the excellent preservation of much of the equipment used in the mines (For a discussion of the origin of nitrates in limestone caves, please see Lewis, 1992, and a reply by Hill, 1992.) It seems that in many Saltpeter mines when the war was over and the price of Saltpeter plummeted, the miners literally dropped their tools where they were standing and left the caves. Given this unique behavior and the high state of preservation, surprisingly little archaeological research has been done at these sites. At Mammoth Cave, an architectural inventory has been completed of the extant Saltpeter works, but most of the archaeological research conducted has focused on the prehistoric mining and other prehistoric components. Some work has been conducted in terms of the origin of cave Saltpeter (Lewis 1992; Hill 1992, 1981a, 1981b). It is not this author’s intent to enter that debate. Instead, this article examines the operation of Saltpeter mines, their equipment types, and their productivity. This paper discusses the results of archaeological investigations conducted at Saltpeter Cave (also referred to as 15Cr99, this site’s unique archaeological number assigned by the Office of State Archaeology in Kentucky) in Carter Caves State Resort Park in northeastern Kentucky (Figure 1). Two models of Saltpeter mines are drawn and discussed in terms of the case study site. Most Saltpeter caves display three basic categories of extant features: heavy soot deposits, large piles of spoil dirt, and casts of leaching vats. Not all of these categories are apparent in every Saltpeter mine and, therefore, evidence of nineteenth century activity can be tenuous at times. Soot deposits and spoil dirt may be evidence of prehistoric rather than historic mining episodes (Munson et al., 1989). Another problem with sites from the early nineteenth century is that more often than not, there are few, if any, documents that refer to the mining operations. Therefore, we must rely on the archaeological evidence in order to discern the history of the site. The question from these tenuous, empirical data, then, is can we discern any systematic, region-wide patterns of the 1812-era Saltpeter industry? Many mines were in operation simultaneously. Were they operated in a similar manner? Previous work in 1812-era Saltpeter caves has implied that there were only two types of mining operations and that each system tolerated only a small range of variation in equipment construction. The first model (Type A) is the large-scale production sys
