Diffusion coefficient coordinates

This is the diffusion equation for simultaneous motion of two particles in the field of force of each other. In Chap. 9, Sect. 2, the equation is further reduced to two uncoupled diffusion equations, which is valid providing the potential energy, U, is dependent only on the relative separation of particles, rt — r2. In this case, n can be shown to be the product of the density of finding the pair of reactants with their centre of diffusion coefficient coordinate, x. = (D2rl + Dlr2)/(Dl + D2), M(x,t), and the density of finding the pair of reactants separated by r = rt — r2, p(r,t), i.e. 

The Laplacians V2 refer to the relative co-ordinate r, and Vx2 to the coordinate X. In eqn. (198), the species A and B are formed with relative separation r° and centre of diffusion coefficient coordinate X°. 

Monte Carlo simulations require less computer time to execute each iteration than a molecular dynamics simulation on the same system. However, Monte Carlo simulations are more limited in that they cannot yield time-dependent information, such as diffusion coefficients or viscosity. As with molecular dynamics, constant NVT simulations are most common, but constant NPT simulations are possible using a coordinate scaling step. Calculations that are not constant N can be constructed by including probabilities for particle creation and annihilation. These calculations present technical difficulties due to having very low probabilities for creation and annihilation, thus requiring very large collections of molecules and long simulation times. 

Lateral density fluctuations are mostly confined to the adsorbed water layer. The lateral density distributions are conveniently characterized by scatter plots of oxygen coordinates in the surface plane. Fig. 6 shows such scatter plots of water molecules in the first (left) and second layer (right) near the Hg(l 11) surface. Here, a dot is plotted at the oxygen atom position at intervals of 0.1 ps. In the first layer, the oxygen distribution clearly shows the structure of the substrate lattice. In the second layer, the distribution is almost isotropic. In the first layer, the oxygen motion is predominantly oscillatory rather than diffusive. The self-diffusion coefficient in the adsorbate layer is strongly reduced compared to the second or third layer [127]. The data in Fig. 6 are qualitatively similar to those obtained in the group of Berkowitz and coworkers [62,128-130]. These authors compared the structure near Pt(lOO) and Pt(lll) in detail and also noted that the motion of water in the first layer is oscillatory about equilibrium positions and thus characteristic of a solid phase, while the motion in the second layer has more... 

The high sensitivity and selectivity of the EPR response enables diamagnetic systems to be doped with very low concentrations of paramagnetic ions, the fate of which can be followed during the progress of a reaction. The criteria [347] for the use of such tracer ions are that they should give a distinct EPR spectrum, occupy a single coordination site and have the same valency as, and a similar diffusion coefficient to, the host matrix ion. Kinetic data are usually obtained by comparison with standard materials. 

Figure 4. The following data were used leak radius r0 (40 micron), leak conductance F = 1 cc. sec.-1, gas pressure (air) p (20 torr), diffusion coefficient (26) for ions Di — 2 sq. cm. sec.-"1, for electrons De = 2000 sq. cm. sec.-1 (at 20 torr air). The flow velocities were assumed independent of 6 and (spherical polar coordinates). The spherically symmetrical flow pattern, which obviously overestimates the flow velocity for large values of 6 was chosen because of its simplicity. The velocity of the radially directed flow at a distance r is v = F/2irr2. The time re-...

The designations employed in equation (5.6) are as follows D is the EEP diffusion coefficient in its own gas V is the Laplacian operator N is the concentration of EEPs in a gaseous phase N is the concentration of parent gas K is the rate constant of EEP de-excitation by own gas v is the rate constant of EEP radiative de-excitation ro is the cylinder radius v is the heat velocity of EEPs x, r are coordinates traveling along the cylinder axis and radius, respectively. 

A sphere is assumed to be a poorly soluble solute particle and therefore to have a constant radius rQ. However, the solid solute quickly dissolves, so the concentration on the surface of the sphere is equal to its solubility. Also, we assume we have a large volume of dissolution medium so that the bulk concentration is very low compared to the solubility (sink condition). The diffusion equation for a constant diffusion coefficient in a spherical coordinate system is... 

When applied to a volume-fixed frame of reference (i.e., laboratory coordinates) with ordinary concentration units (e.g., g/cm3), these equations are applicable only to nonswelling systems. The diffusion coefficient obtained for the swelling system is the polymer-solvent mutual diffusion coefficient in a volume-fixed reference frame, Dv. Also, the single diffusion coefficient extracted from this analysis will be some average of concentration-dependent values if the diffusion coefficient is not constant. 

More recently, three-dimensional (3D) pulse sequences with DOSY have been presented where a diffusion coordinate is added to the conventional 2D map. As in the conventional 2D spectra, these experiments reduce the probability of signal overlap by spreading the NMR frequency of the same species over a 2D plane, and distribute the diffusion coefficient. 

Let us consider the case when the diffusion coefficient is small, or, more precisely, when the barrier height A is much larger than kT. As it turns out, one can obtain an analytic expression for the mean escape time in this limiting case, since then the probability current G over the barrier top near xmax is very small, so the probability density W(x,t) almost does not vary in time, representing quasi-stationary distribution. For this quasi-stationary state the small probability current G must be approximately independent of coordinate x and can be presented in the form... 

The first approach to obtain exact time characteristics of Markov processes with nonlinear drift coefficients was proposed in 1933 by Pontryagin, Andronov, and Vitt [19]. This approach allows one to obtain exact values of moments of the first passage time for arbitrary time constant potentials and arbitrary noise intensity moreover, the diffusion coefficient may be nonlinear function of coordinate. The only disadvantage of this method is that it requires an artificial introducing of absorbing boundaries, which change the process of diffusion in real smooth potentials. 

If Dh is indeed time dependent as in eq. (5) it is not obvious that C(x, t) will follow an error function expression as in eq. (3) or that >H will be thermally activated as in eq. (4). We now show that eqs. (3) and (4) still apply with a time dependent diffusion coefficient, by making a coordinate transformation (Kakalios and Jackson, 1988). The one-dimensional diffusion equation... 

So eq. (11.47) can be viewed as a diffusion equation in the spatial coordinates of the electrons with a diffusion coefficient D equal to j. The source and sink term S is related to the potential energy V. In regions of space where V is attractive (negative) the concentration of diffusing material (here the wavefunction) will accumulate and it will decrease where V is positive. It turns out that if we start from an initial trial wavefunction and propagate it forward in time using eq. (11.47),... 

For reasons of simplicity, the Thiele modulus will be defined and calculated for a catalyst plate with pore access at both ends of the plate and not at the bottom or top. Note that for most cases in real-life applications the assumptions have to be modified using polar coordinates for the calculations. The Thiele modulus q> is therefore defined as the product of the length of the catalyst pore, /, and the square root of the quotient of the constant of the speed of the reaction, k. divided by the effective diffusion coefficient DeS ... 

These studies showed that sulfonate groups surrounding the hydronium ion at low X sterically hinder the hydration of fhe hydronium ion. The interfacial structure of sulfonafe pendanfs in fhe membrane was studied by analyzing structural and dynamical parameters such as density of the hydrated polymer radial distribution functions of wafer, ionomers, and protons water coordination numbers of side chains and diffusion coefficients of water and protons. The diffusion coefficienf of wafer agreed well with experimental data for hydronium ions, fhe diffusion coefficienf was found to be 6-10 times smaller than the value for bulk wafer. 

The only assumptions made in developing equation (2.18) are (1) that diffusion coefficient does not change with spatial coordinate and (2) incompressible flow. We will further simplify equation (2.18) in developing analytical solutions for mass transport problems. In some cases, all we need to do is orient the flow direction so that it corresponds with one of the coordinate axes. We would then have only one convection term. 

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