Explicit integration methods

The above expansions now allow representation for functions and derivatives to a higher order than previously used. 

The interpolation formula (Eqs. 7.83 and 7.85) presented in the previous section can be utilized to derive a method for integration. Let us consider a single scalar ODE  

Note that y +i, y + i, are numbers hence, they can be moved outside the integration sign, and we have 

Explicit evaluation of 8, from Eq. 7.94 and substitution of the result into Eq. 7.93 gives 

Keeping only the first term in the bracket, we have 

---

Replace the holdup derivatives in Eqs. (13-149) to (13-151) by total-stage material-balance equations (e.g., dMj/dt = Vj + i + Ej- — Vj — Lj) and solve the resulting equations one at a time by the predictor step of an explicit integration method for a time increment that is determined by stability and truncation considerations. If the mole fraclions for a particular stage do not sum to 1, normalize them. 

A. Askar and A.S. Cakmak, Explicit integration method for the time-dependent Schrodinger equation for collision problems, J. Chem. Phys., 68 (1978) 2794. 

The explicit integration methods, such as leapfrog, prediction-correction or Runge-Kutta methods, are usually used to integrate SPH equations for fluid flows. The explicit time integration is conditionally stable. The time step should satisfy the convective stabihty constraint, i.e., the so-caUed Courant-Friedrichs-Lewy (CFL) condition,... 

Askar A, Cakmak AS (1978) Explicit integration method for the time-dependent Schrddinger... 

Eq. 4 at time t. Eor this reason the integration procedure is called an explicit integration method. On the other hand, the Houbolt, Wilson, and Newmark methods, considered in the next sections, use the equilibrium conditions at time t -I- At and are called implicit integration methods. 

The constrained equations of motion in cartesian eoordinates can be solved by the SHAKE or (the essentially equivalent) RATTLE method (see [8]) which requires the solution of a non-linear system of equations in the Lagrange multiplier funetion A. The equivalent formulation in local coordinates ean still be integrated by using the explicit Verlet method. 

Long term simulations require structurally stable integrators. Symplec-tic and symmetric methods nearly perfectly reproduce structural properties of the QCMD equations, as, for example, the conservation of the total energy. We introduced an explicit symplectic method for the QCMD model — the Pickaback scheme— and a symmetric method based on multiple time stepping. 

The explicit methods considered in the previous section involved derivative evaluations, followed by explicit calculation of new values for variables at the next point in time. As the name implies, implicit integration methods use algorithms that result in implicit equations that must be solved for the new values at the next time step. A single-ODE example illustrates the idea. 

The fundamental difficulty in solving DEs explicitly via finite formulas is tied to the fact that antiderivatives are known for only very few functions / M —> M. One can always differentiate (via the product, quotient, or chain rule) an explicitly given function f(x) quite easily, but finding an antiderivative function F with F x) = f(x) is impossible for all except very few functions /. Numerical approximations of antiderivatives can, however, be found in the form of a table of values (rather than a functional expression) numerically by a multitude of integration methods such as collected in the ode... m file suite inside MATLAB. Some of these numerical methods have been used for several centuries, while the algorithms for stiff DEs are just a few decades old. These codes are... 

To date, there has been no explicit solution for this problem for p > 3, since the surface concentrations of electroactive species O and R are time dependent and therefore the Superposition Principle cannot be applied (see also Sect. 4.3) [1,5]. In these conditions, a non-explicit integral solution has been deduced using the Laplace transform method (see Appendix H). 

This method often requires very small integration step sizes to obtain a desired level of accuracy. Runge-Kutta integration has a higher level of accuracy than Euler. It is also an explicit integration technique, since the state values at the next time step are only a function of the previous time step. Implicit methods have state variable values that are a function of both the beginning and end of the current... 

Depending on the numerical techniques available for integration of the model equations, model reformulation or simplified version of the original model has always been the first step. In the Sixties and Seventies simplified models as sets of ordinary differential equations (ODEs) were developed. Explicit Euler method or explicit Runge-Kutta method (Huckaba and Danly, 1960 Domenech and Enjalbert, 1981 Coward, 1967 Robinson, 1969, 1970 etc) were used to integrate such model equations. The ODE models ignored column holdup and therefore non-stiff integration techniques were suitable for those models. 

Various integration methods were tested on the dynamic model equations. They included an implicit iterative multistep method, an implicit Euler/modified Euler method, an implicit midpoint averaging method, and a modified divided difference form of the variable-order/variable-step Adams PECE formulas with local extrapolation. However, the best integrator for our system of equations turned out to be the variable-step fifth-order Runge-Kutta-Fehlberg method. This explicit method was used for all of the calculations presented here. 

The authors in this paper present an explicit symplectic method for the numerical solution of the Schrodinger equation. A modified symplectic integrator with the trigonometrically fitted property which is based on this method is also produced. Our new methods are tested on the computation of the eigenvalues of the one-dimensional harmonic oscillator, the doubly anharmonic oscillator and the Morse potential. 

Yonglei Fang and Xinyuan Wu, A trigonometrically fitted explicit hybrid method for the numerical integration of orbital problems. Applied Mathematics and Computation, 2007, 189, 178-185. 

Hans Van de Vyver, An adapted explicit hybrid method of Numerov-type for the numerical integration of perturbed oscillators. Applied Mathematics and Computation,... 

The basic idea of the Runge-Kutta methods is illustrated through a simple second order method that consists of two steps. The integration method is constructed by making an explicit Euler-like trail step to the midpoint of the time interval, and then using the values of t and tp at the midpoint to make the real step across the whole time interval ... 

In order to construct higher-order approximations one must use information at more points. The group of multistep methods, called the Adams methods, are derived by fitting a polynomial to the derivatives at a number of points in time. If a Lagrange polynomial is fit to /(t TO, V )i. .., f tn, explicit method of order m- -1. Methods of this tirpe are called Adams-Bashforth methods. It is noted that only the lower order methods are used for the purpose of solving partial differential equations. The first order method coincides with the explicit Euler method, the second order method is defined by ... 

A large number of explicit numerical advection algorithms were described and evaluated for the use in atmospheric transport and chemistry models by Rood [162], and Dabdub and Seinfeld [32]. A requirement in air pollution simulations is to calculate the transport of pollutants in a strictly conservative manner. For this purpose, the flux integral method has been a popular procedure for constructing an explicit single step forward in time conservative control volume update of the unsteady multidimensional convection-diffusion equation. The second order moments (SOM) [164, 148], Bott [14, 15], and UTOPIA (Uniformly Third-Order Polynomial Interpolation Algorithm) [112] schemes are all derived based on the flux integral concept. 

Thus the integral is verihed to agree with the total enthalpy calculation. Although only is used in the integral method of calculation, information about Hp and the molar of the mixture are implied in and can be explicitly revealed by integrating to yield and subsequently adding the two partials to obtain the molar of the mixture. 

---