Ab initio kinetic modeling of gas phase radical reactions

... AB INITIO KINETIC MODELING OF GAS PHASE RADICAL REACTIONS SUN WENJIE (B Eng., Dalian University of Technology, China) A THESIS SUBMITTED FOR THE DEGREE OF DOCTOR OF PHILOSOPHY DEPARTMENT OF ... predicting capabilities of ab initio calculations for gas phase radical reactions Ab initio kinetic studies are applied to 1) low temperature atmospheric o...

Ngày tải lên: 11/09/2015, 09:15

... the ultimate goal of evaluating and optimizing therapeutic intervention within the contexts of these models [11] In this report we describe a kinetic model of tumor transport in the craniospinal ... of the spine temporarily while treatment of the brain continues Since the brain and spine are in communication via the cerebrospinal fluid, holding treatmen...

Ngày tải lên: 09/08/2014, 10:21

... contributions to its virulence [3] At the branch point of the tricarboxylic acid (TCA) cycle and glyoxylate bypass, isocitrate dehydrogenase (ICD), involved in the TCA cycle, and ICL, involved in the glyoxylate ... construction of a kinetic model of the TCA cycle and glyoxylate bypass in M tuberculosis, and we study the likely metabolic consequenc...

Ngày tải lên: 13/08/2014, 23:20

... directed towards understanding the kinetics of elementary gas- phase reactions of small molecules using Fourier- Transformed Infrared (FTIR) absorption techniques The small molecules investigated ... Introduction 1.1 Gas phase kinetics The study of elementary gas- phase reaction kinetics, a venerable area of chemical investigation, continues to play a pro...

Ngày tải lên: 15/09/2015, 17:11

... radical generation 1.5-fold that of phenol itself Power law type rate equations are usually adopted to correlate the experimental data in laboratory-scale and pilot-plant scale reactors, and even ... evaluated with the initial velocities of OH radical spin-adduct generation using an ESR/stopped flow apparatus The OH radicals generated were converted into the stable DMPO-OH...

Ngày tải lên: 05/09/2013, 09:38

... contact area of the Nt amidinium end (NAE) was investigated by evaluating the interaction energies and hydrogen positions of the end fragment and the bases of base pair T8 -A2 5 and base G9 (Table ... base pair binding For example, the minor groove width in uences the extent of van der Waals’ interactions between the drug and the floor and walls of...

Ngày tải lên: 16/03/2014, 22:20

... approach for the estimation of the effect of multiple reflections of the Raman signal on the peak intensity from the thin film using a three-layer model consisting of SiC–air–silicon This model will ... inside the void, (b) multiple reflection of the Raman signal in the SiC layer on top of the void and (c) the presence of additional SiC material grown on the (110) Si ri...

Ngày tải lên: 21/06/2014, 17:20

... generalized gradient approximation (GGA), in terms of structural and electronic properties of two boron compounds, B60H12 and B228H24, in which the molecule of borozene can be considered as the building ... basis of stability for boron planar clusters Szwacki et al [15] have discussed about the regions of aromaticity of borozene and since this molecule can be indica...

Ngày tải lên: 22/06/2014, 00:20

... molarities of mixture p1: input pressure, kPa p2: output pressure, kPa d: diameter of pipeline, m γ g : gas density, kg/m3 (6) (7) • T: temperature of fluid flow, K • Zav: averaged coefficient of compressibility ... roughness of pipeline Rewriting the above equation for gas flow in the pipeline: ( ) p2 − p12 = −0.2510 × qsc psc Z ⎡ γ g Tav Lf ⎤ × p pcTsc ⎢ d ⎥ ⎣ ⎦ 0.5 (11)...

Ngày tải lên: 22/07/2014, 10:21

... little emphasis in the past The objective was to determine the mode of lymphocyte cell death upon exposure to the gaseous phase of cigarette smoke (GPS) in vitro For this purpose, we utilised a well-established ... significantly different (p < 0.62) FACS analysis of Annexin V/PI-stained cells To determine the mode of cell death upon GPS treatment,...

Ngày tải lên: 12/08/2014, 14:20

... [7], RT-PCR, and a new proteomic dataset of mosquito mass spectrometry peptides Results Synthesis of comparative and ab initio gene prediction algorithms The GENSCAN, GeneMark and SNAP prediction ... genetics and proteomics Comparative gene prediction algorithms yield annotations with high specificity and reliability, while ab initio gene prediction a...

Ngày tải lên: 14/08/2014, 16:21

... magnetic-dipole linear response polarizability tensor which marked the pathway to the calculation of optical rotation 63 Ab initio calculations for computing optical rotation were first implemented in ... Chapter Computing Chiroptic Properties 3.1 Introduction to Computing Optical Rotation Ab initio calculation of optical rotation is of relatively new interest,...

Ngày tải lên: 13/11/2014, 09:11

Ngày tải lên: 14/11/2014, 13:35

... AB INITIO AND DFT INVESTIGATION OF THE MECHANISM AND HYDRATION PATTERN OF SIALIDASE AND ITS INHIBITORS KRISHNAN CHANDRASEKARAN M.S (By Research) Chemistry National University of Singapore A THESIS ... substituents of tamiflu 170-172 Figure 40-44, C6 substituents of tamiflu 174-175 xi SUMMARY This research study addresses the ab initio and DFT inv...

Ngày tải lên: 11/09/2015, 09:15