1theoretical modeling of interfacial friction molecular tribology

... completeness of combustion and its equal to 6.908, m is a parameter characterizing the rate of combustion The small value of m means a high rate at the beginning of combustion, while a large value of m ... optimazation study for the reduction of Nox emissions of diesel engine working with soybean oil biofuel blendings using diesel-rk software’,27th national convention of chemical engineering, September ... approximation to that of obtained by Diesel-rk software hence, the developed mathematical model is suitable for the prediction of the combustion and performance characteristics of the C.I engine...

Ngày tải lên: 05/09/2013, 16:11

... utilization of a phase transfer catalyst gives higher molecular weight (a number-average molecular weight of ca 50,000 instead of ca 15,000).59,60 Figure 1.4 Schematics of the polymerization of fluorenes ... metal region 1-5-3 Control of color One of the attractive features of polymer EL is that the color of emission can be controlled by altering the chemical structure of the polymer PPV gives emission ... properties, a thin film of PPV was sandwiched between aluminum electrodes, one of which was coated with an interfacial layer of aluminum oxide, and yellow-green EL was seen through one of the electrodes...

Ngày tải lên: 17/09/2015, 17:20

... measure of goodness -of- fit When the third item suggests that the model is an unlikely match to the data, then items (i) and (ii) are probably worthless Unfortunately, many practitioners of parameter ... question, “What is the probability that a particular set of fitted parameters a1 aM is correct?” The reason is that there is no statistical universe of models from which the parameters are drawn There ... one model, the correct one, and a statistical universe of data sets that are drawn from it! Sample page from NUMERICAL RECIPES IN C: THE ART OF SCIENTIFIC COMPUTING (ISBN 0-521-43108-5) Copyright...

Ngày tải lên: 15/12/2013, 04:15

... actually reduce friction Research in wearless friction of a simple contact is thus of technical as well as of fundamental interest From a fundamental point of view, wearless friction of a single ... composed of fluorocarbons (PFCEA) The friction image (b) shows low friction on the hydrocarbon phase, medium friction on the fluorocarbon phase, and high friction on the substrate The ratio of the friction ... encountered in tribology are not so surprising taking into account the diversity of phenomena which in principle can contribute to the process of friction In fact, for a detailed understanding of friction...

Ngày tải lên: 25/12/2013, 23:18

... solvent After the homology modeling, addition of hydrogen, modification of bonds, potentials of forcefield, and fixation of heavy atom, backbone, and Ca, were performed for molecular mechanics calculations ... Fig Molecular modeling of the dimeric structure of LPL Two dimeric model structures of LPL were constructed using INSIGHT II version 2000 on a Silicon Graphics workstation The model structure of ... structures of the lid (orange) Ó FEBS 2002 Dimeric model structure and function of lipoprotein lipase (Eur J Biochem 269) 4705 Table Heparin affinity of C-terminal domain of LPL In vitro product of C-terminal...

Ngày tải lên: 21/02/2014, 15:20

... concentrations of NaCl, the fluor3888 escence intensities of GST–HIPPI increased, indicating a lesser extent of interactions of GST–HIPPI with AA AGACATG This result indicated that the interaction of GST–HIPPI ... Quenching of intrinsic fluorescence of GST–HIPPI (0.8 lM) at 340 nm (kexc ¼ 295 nm) in the presence of the bp putative motif sequence and six of its mutants Panel I Fluorescence quenching of GST–HIPPI ... in a Fluoromax spectrofluoremeter Panel II Study of any quenching of intrinsic fluorescence of GST– HIPPI due to addition of point-mutated sequences of the bp potent HIPPI-binding motif, namely:...

Ngày tải lên: 07/03/2014, 10:20

... partially oxidized and the signal of the reduced species increased as a result of oxidation Identification of the active isoform Because of disulfide scrambling HPLC-purified isoforms rapidly re-equilibrate, ... negative for binding High conservation of the HNE sequence Molecular modeling of the HNE peptide An interesting and important feature of the HNE is its high degree of conservation among field isolates ... concentration of active mAb could be determined without the need of a calibration curve The active mAb concentration [BH216]act of 14.54 nM corresponds to about 50% of a mAb concentration of 30 nM...

Ngày tải lên: 08/03/2014, 08:20

... substrates after ns of MD (C) Overlay of positions of N-propionyl modified (light blue) and standard (magenta) substrates after ns of MD (D) Molecular surface of the binding pocket of PoHex with bound ... Docking of modified N-acylhexosamine substrates into the active site of PoHex (A) Binding energies of N-acyl modified substrates with PoHex during ns of MD simulation (B) Overlay of positions of N-formyl ... ture of the model after ns of refinement: 0.4% of the turn structure was remodelled to b-sheets and the percentage of a-helical elements increased by 0.5% The positions of the C-alpha atoms of Ala452-Asn462...

Ngày tải lên: 14/03/2014, 23:20

... nature of functional group of IMHC The appearance of a broad strong band in the IR spectra of IMHC in 3421 cm–1 is assigned to N–H stretching vibrations of the primary amine group The spectrum of ... Tautomerization of thione Scheme The synthesis of IMHC Figure Optimized 3D structure of the IMHC Figure The effect of test organism toward synthesized compound Figure The effect of tested fungi ... respectively, and by absence of SH Density functional theory (DFT) studies DFT calculations of the IMHC (Figure 1) have been done using the optimized geometry molecular structures, Molecular orbital calculations...

Ngày tải lên: 20/06/2014, 20:20

... were single Thirty-nine percent of respondents were Asians and 48% of the respondents were students Forty-eight percent of the respondents had an annual income of less than $10,000 The samples ... about the types of games you buy please answer the following questions by providing a number between and where means ‘very rarely’ and means ‘very often’ How often you buy games? How often you buy ... GFI—goodness -of- fit-index; RMSEA—root-mean-square error of approximation; SRMR—standardized root-mean-squared residual; B—S p—Bollen–Stine bootstrap p; DF—degrees of freedom R Davis, B Lang / Journal of...

Ngày tải lên: 23/06/2014, 15:22

... percentage of known actives in the hit list (recall); Ht, the number of hits retrieved; D, the number of compounds in the Page of 13 database; E, the enrichment of the concentration of actives ... activity Results Construction of pharmacophore model Before the start of pharmacophore modeling, we collected a total of 88 AChE inhibitors from different literature resources Of these compounds, 62 ... schematic representation of the sequential virtual screening process with the number of hits reduced for each screening step Molecular docking studies of AChE Docking simulation of AChE (PDB Code:...

Ngày tải lên: 10/08/2014, 05:21

... Company, 1963 Handbook of Chemistry and Physics, 53rd ed., R.C Weast, Ed., The Chemical Rubber Company, 1972; gives the heat of combustion of 500 organic compounds Handbook of Laboratory Safety, ... excess air, lbm/MMBtu Volume of dry combustion products, SCF/MMBtu Weight of dry combustion products, lbm/MMBtu Volume of wet combustion products, SCF/MMBtu Weight of wet combustion products, ... Taylor & Francis Group, LLC 537 538 Modeling of Combustion Systems: A Practical Approach TABLE A.3 (CONTINUED) Chemical, Physical, and Thermal Properties of Gases: Gases and Vapors, Including...

Ngày tải lên: 13/08/2014, 05:22

... study of the inhibition of ChEs by Compound A using molecular docking and molecular dynamics simulation techniques The objec- Figure 11 RMSD plot RMSD of the backbone atoms (Cα, N, C) of 1ACL ... biological screening of BChE Figure shows five docked conformations of Compound A in the aromatic cleft of AChE and in the hydrophobic pocket of BChE Table summarizes the docking results of Compound A ... at the bottom of a 20 Å deep aromatic cleft [50] No interaction was observed with the atoms of the catalytic triad The O γ of Ser200 is located 4.8 Å, N ε of His440 5.8 Å and O ε of Glu327 10.4...

Ngày tải lên: 13/08/2014, 16:20

... builder unit of the CHEM 3D The missing of some values of standard bond lengths/ bond angles may be due to the limitations of the software, which we had already noticed in modeling of other systems ... studies for these complexes (vide supra) 4.7 3D Molecular modeling and analysis Based on the proposed structures (Fig 4), the 3D molecular modeling of one of the representative compounds, viz., [UO2(bumphp-pa)2(H2O)2] ... to the presence of bulky phenyl group attached to it Considering the planarity of the ligands, the coordination of ring nitrogens, N2 is also unlikely due to being back side of the suitable donor...

Ngày tải lên: 02/09/2015, 13:48

... throughout the four and a half years of my graduate study Table of Contents Acknowledgements I Table of Contents Summary III List of Tables V List of Figures VI List of Symbols VIII Chapter Introduction ... conformations of TM(HBBz)2 (TM = Fe, Mn, Cr) Selected bond distances are indicated in the figures 39 Figure 3.4 Molecular orbital diagram of the 180o conformer of V3(HBBz)4 40 Figure 3.5 Iso-surfaces of ... Introduction Molecular wires are the fundamental building blocks for molecular electronic devices The most common types of molecular nanowires are based on organic molecules due to their ease of chemical...

Ngày tải lên: 08/09/2015, 19:42

... Table of Contents Preface i Acknowledgements iii Table of Contents iv Summary viii List of Tables x List of Figures xii List of Symbols xix Chapter 1: Introduction 1.1 Overview of the Interfacial ... failure of the metal-ceramic interfaces, interfacial toughness characterization of the thin film systems has gained considerable attentions However, the interfacial toughness of a hard-film-soft-substrate ... PHILOSOPHY DEPARTMENT OF MECHANICAL ENGINEERING NATIONAL UNIVERSITY OF SINGAPORE 2010 Preface This dissertation is submitted for the degree of Doctor of Philosophy in the Department of Mechanical Engineering,...

Ngày tải lên: 11/09/2015, 09:56

... processes occurring on the surface of a semiconductor during the molecular beam epitaxial growth of the material The focus of this work is on the molecular beam epitaxy of silicon using precursors such ... Department of Materials, Oxford University [37-41]; School of Physics, Georgia Institute of Technology [53]; Department of Chemistry and Biochemistry, University of Delaware [54, 55]; Department of Chemistry, ... STUDY OF THE MOLECULAR PROCESSES OCCURRING DURING THE GROWTH OF SILICON ON Si(100) AND SiXGe1-X/Si(100) LIM CHIANG HUAY, FREDA (B.Sc (Hons.) NUS) A THESIS SUBMITTED FOR THE DEGREE OF DOCTOR OF PHILOSOPHY...

Ngày tải lên: 14/09/2015, 11:52

... Model of Through-Hole Signal Vias 153 5.4.3 Combination of Equivalent Networks for Modeling of Entire Signal Trace 155 5.5 Numerical Simulations of Hybrid Modeling ... Domain 139 5.3.3 Impedance Matrix of the MTLs with Same Length l 144 5.4 Modeling of Entire Signal Traces in Power Distribution Network 147 5.4.1 Modeling of Striplines between Power-Ground ... 126 Hybrid Modeling of Signal Traces in Power Distribution Network by Using Modal Decomposition 130 5.1 Methodology for Hybridization of SMM and Modal Decomposition 131 5.2 Modeling of Power-Ground...

Ngày tải lên: 14/09/2015, 14:12