A CHARMM molecular mechanics force field for lignin is derived. Parameteriza- tion is based on reproducing quantum mechanical data of model compounds. Partial atomic charges are derived by the examination of methoxybenzene: water interactions. Dihedral parameters are optimized by fitting to critical rotational potentials, and bonded parameters are obtained by optimizing vibrational frequencies and normal modes. The force field is validated by performing a molecular dynamics simulation of a crystal of a lignin fragment molecule and comparing simulation-derived structural features with experimental results. Together with the existing force field for polysaccharides, this work will enable full simulations of lignocellulose.

关键词：生物质能；纤维素；乙醇；生物质转化；分子动力学；仿真；木质纤维素生物质

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In support of the Bioenergy Technologies Office, the National Renewable Energy Laboratory (NREL) and the Pacific Northwest National Laboratory (PNNL) are undertaking studies of biomass conversion technologies to hydrocarbon fuels to identify barriers and target research toward reducing conversion costs. Process designs and preliminary economic estimates for each of these pathway cases were developed using rigorous modeling tools (Aspen Plus and Chemcad). These analyses incorporated the best information available at the time of development, including data from recent pilot- and bench-scale demonstrations, collaborative industrial and academic partners, and published literature and patents.

关键词：生物质能；碳氢化合物；催化剂；生物质转化；燃料

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Problems in enzymatic conversion of biomass to sugars include the use of incomplete synergistic enzymes, end-product inhibition, and adsorption and loss of enzymes necessitating their use in large quantities. Technova Corporation will develop a defined consortium of natural microorganisms that will efficiently break down biomass to energy-rich soluble sugars, and convert them to cleaner-burning ethanol fuel. The project will also develop a novel biocatalytic hybrid reactor system dedicated to this bioprocess, which embodies recent advances in nanotechnology. NREL will participate to develop a continuous fermentation process.

关键词：生物质能；纤维素废弃物；乙醇；生物反应器；生物转化；可再生能源

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This technology pathway case investigates converting woody biomass using ex-situ catalytic fast pyrolysis followed by upgrading to gasoline-, diesel-, and jet-range hydrocarbon blendstocks. Technical barriers and key research needs that should be pursued for this pathway to be competitive with petroleum-derived blendstocks have been identified.

关键词：生物质能；热解技术；催化剂；化学分析

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This paper highlights an example of how synergistic development of biomass resources and geospatial intelligence high-performance computing capabilities can be focused to resolve potential drought-famine problems. These techniques, provide a basis for future e-science-based discovery (and access) through technology that can be expanded to support global societal applications.

关键词：生物质能；地球资源；可再生能源；生态系统

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The potential silica nanospring (NS) supported cobalt catalyst (Co/SiO2-NS) for Fischer-Tropsch synthesis (FTS) was investigated, and the results were compared with those of a conventional silica gel supported cobalt catalyst (Co/SiO2-gel). Co/SiO2-gel and Co/SiO2-NS catalysts were prepared using the incipient wetness impregnation method and a thermal assisted reduction process, respectively, and characterized by scanning electron microscopy/ energy dispersive spectroscopy (SEM/EDS), transmission electron microscopy (TEM), N2 physisorption, X-ray powder diffraction (XRD), and H2-temperature programed reduction (H2-TPR). The catalysts were evaluated for their conversion of syngas to products in a quartz fix-bed micro-reactor (230 DGC, atm pressure). The FTS products were trapped and characterized by GC-MS to determine conversion efficiency. The products (alkanes) for both catalysts ranged from C1 to C21 and would be a suitable substrate for diesel. The results show that the NS approach for a FTS catalyst support shows promise for generating fuels from syngas.

关键词：生物质能；生物燃料；催化作用；气化；SEM；EDS；TEM

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An optimum biomass fuel briquette was obtained with palm kernel shell and palm mesocarp fibre as the major ingredients.Co-firing coal with biomass is a possible approach for power plant to curb the excessive emission of carbon dioxide.In this study,bio-briquette having 50％ coal and 50％ biomass which consisted of the ingredients of optimum biomass fuel briquette were studied in details.Comparison of the fuel properties,combustion characteristics and carbon dioxide emission between the optimum biomass fuel briquette and bio-briquette was made.

关键词：生物质能；生物型煤；共烧

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关键词：钢铁业；煤炭业；转型

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This project addressed the need for economical technology for the conversion of lignocellulosic biomass to fuels, specifically the conversion of pretreated hardwood to ethanol. The technology developed is a set of strains of the bacterium Thermoanaerobacterium saccharolyticum and an associated fermentation process for pretreated hardwood. Tools for genetic engineering and analysis of the organism were developed, including a markerless mutation method, a complete genome sequence and a set of gene expression profiles that show the activity of its genes under a variety of conditions relevant to lignocellulose conversion. Improved strains were generated by selection and genetic engineering to be able to produce higher amounts of ethanol (up to 70 g/L) and to be able to better tolerate inhibitory compounds from pretreated hardwood. Analysis of these strains has generated useful insight into the genetic basis for desired properties of biofuel producing organisms. Fermentation conditions were tested and optimized to achieve ethanol production targets established in the original project proposal.

关键词：生物质能；生物燃料；乙醇；木质纤维素；发酵；糖化；杆菌属

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This project provides critical innovations and fundamental understandings that enable development of an economically-viable process for catalytic conversion of biomass (sugar) to 5-hydroxymethylfurfural (HMF). A low-cost ionic liquid (Cyphos 106) is discovered for fast conversion of fructose into HMF under moderate reaction conditions without any catalyst. HMF yield from fructose is almost 100on the carbon molar basis. Adsorbent materials and adsorption process are invented and demonstrated for separation of 99pure HMF product and recovery of the ionic liquid from the reaction mixtures. The adsorbent material appears very stable in repeated adsorption/regeneration cycles. Novel membrane-coated adsorbent particles are made and demonstrated to achieve excellent adsorption separation performances at low pressure drops.

关键词：生物质能；催化作用；生物质转化；燃料；碳纤维

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