Distributions of Atoms in Fluids Using Loca

نویسندگان

  • K. I. DICKSON
  • C. T. KELLEY
  • B. M. PETTITT
  • A. G. SALINGER
  • J. J. HOWARD
چکیده

The Ornstein-Zernike (OZ) equations [1] can be used to find probability distributions of atoms in fluid states where the primary unknowns are the radial pair correlation function and the direct correlation function. In order to specify conditions of the state, certain parameters such as density and temperature are chosen. While one can find a single solution to the OZ equations corresponding to particular parameter values, here we use LOCA (Sandia developed continuation software) in order to investigate solution behavior as the parameters density and temperature vary.

برای دانلود 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

Continuation for Atomic and Molecular Fluids Using Loca

We wish to obtain accurate structural and thermodynamic properties of both atomic and molecular fluids. Current equations used to describe such quantities have significant shortcomings. In [8], Marucho and Pettitt propose an improvement upon the existing theory. We present a computational approach to solving this new theory and enable simulations of fluid properties change as a function of flui...

متن کامل

KINETIC STUDIES USING SEMI-EMPIRICAL SELF- CONSISTENT FIELD (SCF) MOLECULAR ORBITAL (MO) METHOD: PART I1 [I] A MODIFIED NEGLECT OFDIATOMIC OVERLAP (MNDO) STUDY OF THE PYROLYSES OF CHLOROETHYL VINYL ETHERS

The effect of monochloro and dichloro substitution into the ethyl portion on the pyrolysis of ethyl vinyl ether has been studied. This involved four possible monosubstituted derivatives and six disubstituted derivatives. For the monochloro derivatives, B- chloro substitution enhanced the rate constant while a- chloro substitution depressed it noticeably. For the dichloro derivatives, substi...

متن کامل

Overcoming the uncertainty in a research reactor LOCA in level-1 PSA; Fuzzy based fault-tree/event-tree analysis

Probabilistic safety assessment (PSA) which plays a crucial role in risk evaluation is a quantitative approach intended to demonstrate how a nuclear reactor meets the safety margins as part of the licensing process. Despite PSA merits, some shortcomings associated with the final results exist. Conventional PSA uses crisp values to represent the failure probabilities of basic events. This causes...

متن کامل

Time-periodic Electroosmotic Flow of Non-newtonian Fluids in Microchannels

The alternating current electroosmotic flow of a non-Newtonian power-law fluid is studied in a circular microchannel. A numerical method is employed to solve the non-linear Poisson-Boltzmann and the momentum equations. The main parameters which affect the flow field are the flow behavior index, the dimensionless zeta potential and the dimensionless frequency. At very low dimensionless frequenci...

متن کامل

Nitrogen atom energy distributions in a hollow-cathode planar sputtering magnetron

Energy distributions of nitrogen atoms (N) in a hollow-cathode planar sputtering magnetron were obtained by use of optical emission spectroscopy. A characteristic line, N I 8216.3 A, well separated from molecular nitrogen emission bands, was identified. Jansson's nonlinear spectral deconvolution method, refined by minimization of chi(2)(w), was used to obtain the optimal deconvolved spectra. Th...

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

برای دانلود 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

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2006