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Energy Penalty (energy + penalty)
Selected AbstractsThe Additive Nature of Energy Penalties in 10-Vertex nido -(Car)boranesEUROPEAN JOURNAL OF INORGANIC CHEMISTRY, Issue 12 2005Farooq A. Kiani Abstract A structural increment system, i.e. quantitative rules that govern the relative stabilities of 10-vertex nido -boranes and-carboranes, has been determined. Density functional theory computations at the B3LYP/6-311+G(d,p)//B3LYP/6-31G(d) level with ZPE corrections were carried out for 81 different boron hydride and carborane structures from [B10H12]2, to C3B7H11 to determine their relative stabilities. A set of eleven disfavored geometrical features that destabilize a cluster structure relative to a hypothetical ideal situation were identified and weighted by so-called energy penalties. The latter show good additive behavior and allow us to reproduce the DFT computed relative energies mostly with an accuracy of 6.0 kcal,mol,1. Some unknown 10-vertex nido- carboranes that are thermodynamically more stable than their known isomers are also identified. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005) [source] Simulation of the Carbonate Looping Process for Post-Combustion CO2 Capture from a Coal-Fired Power PlantCHEMICAL ENGINEERING & TECHNOLOGY (CET), Issue 3 2009J. Ströhle Abstract The present contribution focuses on the carbonate looping process, i.e., post-combustion CO2 capture by means of CaO containing solid sorbents in a system of two circulating fluidized bed reactors. Material and energy balances were performed using the ASPEN PLUSTM software. Two different modeling approaches are applied to the carbonator. First, the entire active fraction of CaO is assumed to be converted; second, the CO2 absorption efficiency in the circulating fluidized bed is calculated using an analytical 1D model for fast fluidization. The absorption of SO2 by CaO is taken into account. The overall plant efficiency depends on the mass flows of fresh limestone and circulating CaO. The process is shown to be economically feasible, having low energy penalties in comparison with other CO2 capture technologies and it seems to be suited for retro-fitting existing power plants. [source] Recovery of CO2 with MEA and K2CO3 absorption in the IGCC systemINTERNATIONAL JOURNAL OF ENERGY RESEARCH, Issue 6 2004Baoqun Wang Abstract Recovery of CO2 with monoethanolamine (MEA) and hot potassium carbonate (K2CO3) absorption processes in an integrated gasification combined cycle (IGCC) power plant was studied for the purpose of development of greenhouse gas control technology. Based on energy and exergy analysis of the two systems, improvement options were provided to further reduce energy penalty for the CO2 separation in the IGCC system. In the improvement options, the energy consumption for CO2 separation is reduced by about 32%. As a result, the thermal efficiency of IGCC system is increased by 2.15 percentage-point for the IGCC system with MEA absorption, and by 1.56 percentage-point for the IGCC system with K2CO3 absorption. Copyright © 2004 John Wiley & Sons, Ltd. [source] Binding of proteins to the minor groove of DNA: What are the structural and energetic determinants for kinking a basepair step?JOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 6 2003David Bosch Abstract The structural and energetic determinants for kinking a basepair step by minor groove,insertion of the protein side chains of PurR, LacI, LEF,1, IHF, Sac7d, and Sso7d, have been calculated by molecular dynamics/potential of mean force simulations. The structural determinants of the kinked structures are: two contiguous furanose rings achieve different conformations, in the region of C3,endo (A,DNA) and C2,endo (B,DNA); the , torsion angle always takes values characteristic of the C2,endo conformation of B,DNA, independently of sugar puckering; and protein side chain insertion increases slide (from negative to positive values), rise, and roll, and decreases twist. The energetic determinants of DNA kinking are: the conformational transition of the sugar,phosphate backbone is not energetically demanding; the relative importance of the interbase parameters in the free energy penalty is slide, followed by twist and rise, and concluding with shift and roll; and the characteristic increase of roll and decrease of twist, upon side chain insertion, tends to stabilize the process of DNA kinking. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 682,691, 2003 [source] Synthesis and structure of wholly aromatic liquid,crystalline polyesters containing meta- and ortholinkagesJOURNAL OF POLYMER SCIENCE (IN TWO SECTIONS), Issue 8 2001Chaobin He Abstract Wholly aromatic main-chain rigid-chain polymers containing meta- and orthokink linkages were synthesized. The thermal property, liquid crystallinity, and crystalline structure were studied using DSC, polarized light microscopy, and wide-angle X-ray scattering. These polymers exhibited liquid crystallinity up to 50 mol % of meta- and orthokink linkages. The existence of liquid crystallinity in these polymers may be attributed to the adoption of cis conformation in kink units in these polymers because the energy penalty for doing so can be compensated by the formation of the liquid,crystalline phase. The crystallinity of the polymers was low, and the crystal structure was quite similar to that of the pure polymers (without kink units). This can be explained by that fact that the crystal region mainly consists of the nonkink units, and the kink units disrupt the crystallization of the polymers and form defects. © 2001 John Wiley & Sons, Inc. J Polym Sci A: Polym Chem 39: 1242,1248, 2001 [source] Blind crystal structure prediction of a novel second polymorph of 1-hydroxy-7-azabenzotriazoleACTA CRYSTALLOGRAPHICA SECTION B, Issue 4 2006Harriott Nowell The commercially available peptide coupling reagent 1-hydroxy-7-azabenzotriazole has been shown to crystallize in two polymorphic forms. The two polymorphs differ in their hydrogen-bonding motif, with form I having an (10) dimer motif and form II having a C(5) chain motif. The previously unreported form II was used as an informal blind test of computational crystal structure prediction for flexible molecules. The crystal structure of form II has been successfully predicted blind from lattice-energy minimization calculations following a series of searches using a large number of rigid conformers. The structure for form II was the third lowest in energy with form I found as the global minimum, with the energy calculated as the sum of the ab initio intramolecular energy penalty for conformational distortion and the intermolecular lattice energy which is calculated from a distributed multipole representation of the charge density. The predicted structure was sufficiently close to the experimental structure that it could be used as a starting model for crystal structure refinement. A subsequent limited polymorph screen failed to yield a third polymorphic form, but demonstrated that alcohol solvents are implicated in the formation of the form I dimer structure. [source] Power generation from coal and biomass based on integrated gasification combined cycle concept with pre- and post-combustion carbon capture methodsASIA-PACIFIC JOURNAL OF CHEMICAL ENGINEERING, Issue 6 2009Calin-Cristian Cormos Abstract Gasification technology is a process in which solid fuel is partially oxidised by oxygen and steam/water to produce a combustible gas called syngas (mainly a mixture of hydrogen and carbon monoxide). Syngas can be used either for power generation or processed to obtain various chemicals (hydrogen, ammonia, methanol, etc.). This article evaluates the possibilities of solid fuel decarbonisation by capturing carbon dioxide resulted form thermo-chemical conversion of solid fuel using gasification. Evaluation is focused on power generation technology using syngas produced by solid fuel gasification (so-called integrated gasification combined cycle,IGCC). Case studies analysed in the article are using a mixture of coal and biomass (sawdust) to produce around 400 MW electricity simultaneously with capturing about 90% of the feedstock carbon. Various carbon dioxide capture options (post- and pre-combustion) are compared with situation of no carbon capture in terms of plant configurations, energy penalty, CO2 emissions, etc. Plant options are modelled using ChemCAD, and simulation results are used to assess the plant performances. Plant flexibility and future improvements are also discussed. Copyright © 2009 Curtin University of Technology and John Wiley & Sons, Ltd. [source] Dynamic Supramolecular Polymers Based on Benzene-1,3,5-tricarboxamides: The Influence of Amide Connectivity on Aggregate Stability and Amplification of ChiralityCHEMISTRY - A EUROPEAN JOURNAL, Issue 3 2010Patrick Abstract N-Centred benzene-1,3,5-tricarboxamides (N-BTAs) composed of chiral and achiral alkyl substituents were synthesised and their solid-state behaviour and self-assembly in dilute alkane solutions were investigated. A combination of differential scanning calorimetry (DSC), polarisation optical microscopy (POM) and X-ray diffraction revealed that the chiral N-BTA derivatives with branched 3,7-dimethyloctanoyl chains were liquid crystalline and the mesophase was assigned as Colho. In contrast, N-BTA derivatives with linear tetradecanoyl or octanoyl chains lacked a mesophase and were obtained as crystalline compounds. Variable-temperature infrared spectroscopy showed the presence of threefold, intermolecular hydrogen bonding between neighbouring molecules in the mesophase of the chiral N-BTAs. In the crystalline state at room temperature a more complicated packing between the molecules was observed. Ultraviolet and circular dichroism spectroscopy on dilute solutions of N-BTAs revealed a cooperative self-assembly behaviour of the N-BTA molecules into supramolecular polymers with preferred helicity when chiral alkyl chains were present. Both the sergeants-and-soldiers as well as the majority-rules principles were operative in stacks of N-BTAs. In fact, the self-assembly of N-BTAs resembles closely that of their carbonyl (CO)-centred counterparts, with the exception that aggregation is weaker and amplification of chirality is less pronounced. The differences in the self-assembly of N- and CO-BTAs were analysed by density functional theory (DFT) calculations. These reveal a substantially lower interaction energy between the monomeric units in the supramolecular polymers of N-BTAs. The lower interaction energy is due to the higher energy penalty for rotation around the PhNH bond compared to the PhCO bond and the diminished magnitude of dipole,dipole interactions. Finally, we observed that mixed stacks are formed in dilute solution when mixing N-BTAs and CO BTAs. [source] | ||||||||||