Equation of motion, derivation

This section represents the conclusive part of our work on the quantum-classical equations of motion derived in section 5, following the prescriptions of Ref. [15]. We will show an alternative derivation of the quantum-classical equation of motion (60), obtained by taking the limit hi —> h, h2 — 0 in eq.(44), which is an ansatz on the mixed dynamical generator, after making some remarks on the equation of motion itself and on the operators used as generators in the representation of the group D", i.e., the position Xj>ol and momentum haD a operators. 

We collect here a few technical details concerning the integration of the equations of motion derived from the CP Lagrangian. 

To preview the results somewhat, it will be shown that the general form of the transport equations contains expressions for the property flux variables (momentum flux P, energy flux q, and entropy flux s) involving integrals over lower-order density functions. In this form, the transport equations are referred to as general equations of change since virtually no assumptions are made in their derivation. In order to finally resolve the transport equations, expressions for specific lower-ordered distribution functions must be determined. These are, in turn, obtained from solutions to reduced forms of the Liouville equation, and this is where critical approximations are usually made. For example, the Euler and Navier-Stokes equations of motion derived in the next chapter have flux expressions based on certain approximate solutions to reduced forms of the Liouville equation. Let s first look, however, at the most general forms of the transport equations. 

The equations of motion for granular flows have been derived by adopting the kinetic theory of dense gases. This approach involves a statistical-mechanical treatment of transport phenomena rather than the kinematic treatment more commonly employed to derive these relationships for fluids. The motivation for going to the formal approach (i.e., dense gas theory) is that the stress field consists of static, translational, and collisional components and the net effect of these can be better handled by statistical mechanics because of its capability for keeping track of collisional trajectories. However, when the static and collisional contributions are removed, the equations of motion derived from dense gas theory should (and do) reduce to the same form as the continuity and momentum equations derived using the traditional continuum fluid dynamics approach. In fact, the difference between the derivation of the granular flow equations by the kinetic approach described above and the conventional approach via the Navier Stokes equations is that, in the latter, the material properties, such as viscosity, are determined by experiment while in the former the fluid properties are mathematically deduced by statistical mechanics of interparticle collision. 

The following three equations of motion, derived by the authors, are written in the form of finite differences for an arbitrary control volume contained between x and x + Ax (see Figure 1), Additional work with the co r/g term which has been done by the authors has been omitted from this paper because of its length and complexity. 

The second series of models is based on the mesoscopic definition of the liquid variables, as introduced in the previous paragraph, and they focus on the collective dynanuc processes. Typically the mesoscopic variables, or their correlators, follow few equations of motion derived from the basic conservation laws [42,54,55] or the projection procedure introduced in the Mori-Zwanzig theory [42,52]. The solution of these equations determines the liquid dynamics. Recently these types of models have encountered a renewed interest, thanks to their application to visco-elastic and glassy liquids [48,49, 60-62]. 

By suitably selecting conventions for the axes and forces directions, the equations of motion derived here apply to both left-handed and right-handed screws. As a result, from this point on, the handedness of the lead screw is assumed to be known but is not included in the discussions. 

The equation of motion derived in this section can also describe other variations of the basic model which are discussed next. These models reflect other possible configurations that may be found in practice. 

Using the Heisenberg equation of motion, (AS,2,40). the connnutator in the last expression may be replaced by the time-derivative operator... 

In this section we discuss the frequency spectrum of excitations on a liquid surface. Wliile we used linearized equations of hydrodynamics in tire last section to obtain the density fluctuation spectrum in the bulk of a homogeneous fluid, here we use linear fluctuating hydrodynamics to derive an equation of motion for the instantaneous position of the interface. We tlien use this equation to analyse the fluctuations in such an inliomogeneous system, around equilibrium and around a NESS characterized by a small temperature gradient. More details can be found in [9, 10]. 

Although in principle the microscopic Hamiltonian contains the infonnation necessary to describe the phase separation kinetics, in practice the large number of degrees of freedom in the system makes it necessary to construct a reduced description. Generally, a subset of slowly varying macrovariables, such as the hydrodynamic modes, is a usefiil starting point. The equation of motion of the macrovariables can, in principle, be derived from the microscopic... 

The total effective Hamiltonian H, in the presence of a vector potential for an A + B2 system is defined in Section II.B and the coupled first-order Hamilton equations of motion for all the coordinates are derived from the new effective Hamiltonian by the usual prescription [74], that is. 

Projecting the nuclear solutions Xt( ) oti the Hilbert space of the electronic states (r, R) and working in the projected Hilbert space of the nuclear coordinates R. The equation of motion (the nuclear Schrddinger equation) is shown in Eq. (91) and the Lagrangean in Eq. (96). In either expression, the terms with represent couplings between the nuclear wave functions X (K) and X (R). that is, (virtual) transitions (or admixtures) between the nuclear states. (These may represent transitions also for the electronic states, which would get expressed in finite electionic lifetimes.) The expression for the transition matrix is not elementaiy, since the coupling terms are of a derivative type. 

One drawback is that, as a result of the time-dependent potential due to the LHA, the energy is not conserved. Approaches to correct for this approximation, which is valid when the Gaussian wavepacket is narrow with respect to the width of the potential, include that of Coalson and Karplus [149], who use a variational principle to derive the equations of motion. This results in replacing the function values and derivatives at the central point, V, V, and V" in Eq. (41), by values averaged over the wavepacket. 

Related to the previous method, a simulation scheme was recently derived from the Onsager-Machlup action that combines atomistic simulations with a reaction path approach ([Oleander and Elber 1996]). Here, time steps up to 100 times larger than in standard molecular dynamics simulations were used to produce approximate trajectories by the following equations of motion ... 

In order to solve the classical equations of motion numerically, and, thus, to t)btain the motion of all atoms the forces acting on every atom have to be computed at each integration step. The forces are derived from an energy function which defines the molecular model [1, 2, 3]. Besides other important contributions (which we shall not discuss here) this function contains the Coulomb sum... 

The positions and velocities are updated for a time step At according to Newton s equation of motion using the force deriving from U. 

We will study the equations of motion that result from inserting all this in the full Schrodinger equation, Eq. (1). However, we would like to remind the reader that not the derivation of these equations of motion is the main topic here but the question of the quality of the underlying approximations. 

Application of the weighted residual method to the solution of incompressible non-Newtonian equations of continuity and motion can be based on a variety of different schemes. Tn what follows general outlines and the formulation of the working equations of these schemes are explained. In these formulations Cauchy s equation of motion, which includes the extra stress derivatives (Equation (1.4)), is used to preseiwe the generality of the derivations. However, velocity and pressure are the only field unknowns which are obtainable from the solution of the equations of continuity and motion. The extra stress in Cauchy s equation of motion is either substituted in terms of velocity gradients or calculated via a viscoelastic constitutive equation in a separate step. 

The convection term in the equation of motion is kept for completeness of the derivations. In the majority of low Reynolds number polymer flow models this term can be neglected. 

Normally, the extra stress in the equation of motion is substituted in terms of velocity gradients and hence this equation includes second order derivatives of... 

Using a known solution at the inlet. To provide an example for tins option, let us consider the finite element scheme described in Section 2.1. Assuming a fully developed flow at the inlet to the domain shown in Figure 3.3, v, (dvy/dy) = 0 and by the incompressibility condition (dvx/dx) - 0, x derivatives of all stress components are also zero. Therefore at the inlet the components of the equation of motion (3.25) are reduced to... 

After substitution of tressure in the equation of motion using Equation (4.80) and the application of Green s theorem to the second-order derivatives the working equations of the discrete penalty method are obtained as... 

Molecular dynamics calculations are more time-consuming than Monte Carlo calculations. This is because energy derivatives must be computed and used to solve the equations of motion. Molecular dynamics simulations are capable of yielding all the same properties as are obtained from Monte Carlo calculations. The advantage of molecular dynamics is that it is capable of modeling time-dependent properties, which can not be computed with Monte Carlo simulations. This is how diffusion coefficients must be computed. It is also possible to use shearing boundaries in order to obtain a viscosity. Molec-... 

In the last section we noted that Simha and others have derived theoretical expressions for q pl(p for rigid ellipsoids of revolution. Solving the equation of motion for this case is even more involved than for spherical particles, so we simply present the final result. Several comments are necessary to appreciate these results ... 

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