Study of dispersion by NMR: comparison between NMR measurements and stochastic simulation

نویسندگان

  • M. Ferrari
  • J-P. Mérel
  • S. Leclerc
  • C. Moyne
  • D. Stemmelen
چکیده

Dispersion remains, today, a highly topical subject. Our group has been interested in characterizing this phenomenon by pulsed-field-gradient NMR technique. Direct measurement of the dispersion coefficient can be done with a Pulsed Gradient Spin Echo (PGSE) sequence by assuming that the asymptotic regime is reached. In unsteady state, the propagator formalism is used. To better understand these measurements, the NMR experiment is modeled using a stochastic simulation (random walks) and compared with experimental results. The comparison is made for the simple case of Poiseuille flow in a circular tube (Taylor-Aris dispersion).

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

DFT Study and Comparison between B6C4Si and C16 Clusters as a Vitamin C Carrier

In this study the chemical properties of B6C4Si and C16 Clusters connected vitamin C have been investigated using density functional theory (DFT). NMR parameters and HOMO- LUMO Gap energy are calculated by using density functional method (B3LYP) with 6-311G* basis set. Calculations show that HOMO- LUMO Gap energy of vitamin C decreases after connecting to B6C4Si or C16 cluster decreasing of HOM...

متن کامل

MOLECULAR MODELING AND NMR STUDY OF HISTDINIE AND ITS ANALOGUES AS , PYRIDOXAL 5 '-PHOSPHATE DEPENDENT HISTIDINE DECARBOXYLASE INHIBITORS

Molecular modeling analysis of charge density and heat of fornation by PM3 method as well as C, H NMR and 2D-NMR measurements of histidine (substrate) and some of its derivatives as histidine decarboxylase inhibitors were performed. It was established that the atom, usually nitrogen, which forms internal aldimine with pyridoxal5 -phosphate (PLP), (coenzyme), has negative and almost equal ...

متن کامل

An ab initio quantum chemical investigation of TOMS nmr SHIELDING TENSORS IN Adenine-thymine, Adenine-uracil, Guanine-Cytosine & uracil-quartet: comparison between theoretical and experimental results

We have evaluated the NMR shielding tensors for A:T,G:C,A:U in Watson-crick, and U-quartet. We have computed NMR shielding tensors at B31YP level by using 6-31G(d) basis set. We have compute anisotropy and asymmetry in A:T,G:C,A:U and U-quartet. The NMR shielding tensors were calculated using the GIAO method. The natural bonding orbital analysis (NBO) were performed. NBO calculation have been ...

متن کامل

Theoretical study of solvent effect on NMR shielding for Pyrazole and Pyrazoline

The physical and chemical properties of Pyrazole and Pyrazoline molecules were theoreticallystudied by Gaussian 03, software with NMR and Molecular orbital calculations at B3LYP/6-31G andB3LYP/6-31+G(d) levels, in gas phase and solution. In this study a comparison effect of threesolvents with different dielectric constants on Pyrazole and Pyrazoline molecules in aspect energyinteraction between...

متن کامل

Numerical simulation of in-cylinder tumble flow field measurements and comparison to experimental results

This paper presents a comparison between measured and predicted results of the in-cylinder tumble flow and the flow coefficient generated by a port-valve-liner assembly on a steady-flow test bench. In this study, computational fluid dynamics (CFD) methods were employed to gain further insight into characteristics of an engine. The purpose was to advance understanding of the stationary turbulenc...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2013