Energy equation derivation

The third principle relates to the set of equations which describe the potential energy surface of the molecule. These potential energy equations, derived primarily from classical physics, contain parameters optimized to obtain the best match between experimental data and/or theoretical results for a training set of compounds. Once the parameters are evaluated for a set of structures (as diverse as possible), they are fixed and then used unmodified for other similar (and usually larger) compounds. As a first approximation, these parameters must be transferable from one structure to another for this method to work and be generally applicable. 

In this section we derive the equation of motion that governs the natural convection flow in laminar boundary layer. The conservation of mass and energy equations derived in Chapter 6 for forced convection are also applicable for natural convection, but tlie momentum equation needs to be modified to incorporate buoyancy. 

As an example, consider the CCSD energy equation derived earlier in Eq. [134] using Wick s theorem. Each term of the general expression... 

A second method of computing the chemical potential is to use the energy equation derived in section 3.2, which we write symbolically as... 

As a second route to computing a, consider the energy equation derived in Section 3.3, which we denote by... 

The comparison of flow conductivity coefficients obtained from Equation (5.76) with their counterparts, found assuming flat boundary surfaces in a thin-layer flow, provides a quantitative estimate for the error involved in ignoring the cui"vature of the layer. For highly viscous flows, the derived pressure potential equation should be solved in conjunction with an energy equation, obtained using an asymptotic expansion similar to the outlined procedure. This derivation is routine and to avoid repetition is not given here. 

Equation (5-1) is used as a basis for derivation of the unsteady-state three-dimensional energy equation for solids or static fluids ... 

Natural convection occurs when a solid surface is in contact with a fluid of different temperature from the surface. Density differences provide the body force required to move the flmd. Theoretical analyses of natural convection require the simultaneous solution of the coupled equations of motion and energy. Details of theoretical studies are available in several general references (Brown and Marco, Introduction to Heat Transfer, 3d ed., McGraw-HiU, New York, 1958 and Jakob, Heat Transfer, Wiley, New York, vol. 1, 1949 vol. 2, 1957) but have generally been applied successfully to the simple case of a vertical plate. Solution of the motion and energy equations gives temperature and velocity fields from which heat-transfer coefficients may be derived. The general type of equation obtained is the so-called Nusselt equation hL I L p gp At cjl... 

Laminar Flow Normally, laminar flow occurs in closed ducts when Nrc < 2100 (based on equivalent diameter = 4 X free area -i-perimeter). Laminar-flow heat transfer has been subjected to extensive theoretical study. The energy equation has been solved for a variety of boundaiy conditions and geometrical configurations. However, true laminar-flow heat transfer veiy rarely occurs. Natural-convecdion effects are almost always present, so that the assumption that molecular conduction alone occurs is not vahd. Therefore, empirically derived equations are most rehable. 

The energy conservation equation is not normally solved as given in (9.4). Instead, an evolution equation for internal energy is used [9]. First an evolution equation for the kinetic energy is derived by taking the dot product of the momentum balance equation with the velocity and integrating the resulting differential equation. The differential equation is... 

This derivation indicates a strong coupling between the momentum equation and the energy equation, which implies that the momentum and energy balance equations should be solved as a coupled system. In particular, the dis-... 

In deriving the head equation, the general energy Equation 2.41 will be used, The equation can be modified by regrouping and eliminating the z terms, as elevation differences are not significant with gas. 

The temperature equation is derived from the energy equation, in which the units of each term is joules per unit volume per second, J/(m s) = W/m/ The temperature equation above has been divided by the specific heat and density p (assumed to be constant), and thus the units of each term in Eq. (11.6) is °C/s. If a heat source q is to be added in a cell, it should be divided by c, ( = 1006 J/(kg K) for air). 

The equilibrium constant can be derived from the free energy equation... 

In this section we show how the fundamental equations of hydrodynamics — namely, the continuity equation (equation 9.3), Euler s equation (equation 9.7) and the Navier-Stokes equation (equation 9.16) - can all be recovered from the Boltzman equation by exploiting the fact that in any microscopic collision there are dynamical quantities that are always conserved namely (for spinless particles), mass, momentum and energy. The derivations in this section follow mostly [huangk63]. 

The PMC transient-potential diagrams and the equations derived for PMC transients clearly show that bending of an energy band significantly influences the charge carrier lifetime in semiconductor/electrolyte junctions and that an accurate interpretation of the kinetic meaning of such transients is only possible when the band bending is known and controlled. 

To calculate the flow parameters under the conditions when the meniscus position and the liquid velocity at the inlet are unknown a priori. The mass, momentum and energy equations are used for both phases, as well as the balance conditions at the interface. The integral condition, which connects flow parameters at the inlet and the outlet cross-sections is derived. 

The problem of controlling the outcome of photodissociation processes has been considered by many authors [63, 79-87]. The basic theory is derived in detail in Appendix B. Our set objective in this application is to maximize the flux of dissociation products in a chosen exit channel or final quantum state. The theory differs from that set out in Appendix A in that the final state is a continuum or dissociative state and that there is a continuous range of possible energies (i.e., quantum states) available to the system. The equations derived for this case are... 

Calculation of the Electrostatic Energy of Lattice Breakup In 1919, Max Bom proposed a method for calculating the energy necessary to draw apart a pair of ions from a crystal lattice to infinite distance against electrostatic attraction forces. The equation derived by Bom gives for the lattice energy of a NaCl crystal the value -762kJ/mol (i.e., a value close to the experimental value of the heat of breakup that we had mentioned). 

The momentum and energy equations for the mixture can also be derived as... 

In general, when designing a batch reactor, it will be necessary to solve simultaneously one form of the material balance equation and one form of the energy balance equation (equations 10.2.1 and 10.2.5 or equations derived therefrom). Since the reaction rate depends both on temperature and extent of reaction, closed form solutions can be obtained only when the system is isothermal. One must normally employ numerical methods of solution when dealing with nonisothermal systems. 

Fig. 5.1 Sample IJs) curves for various vibrational states of carbon monosulfide, C = S. These curves were calculated2 in accordance with Eq. (5.2), using i )y(r) functions obtained by solving Schrodinger s equation with an experimental potential energy surface derived from molecular spectroscopy.

In a system with both heat and mass transfer, an extra turbulent factor, kx, is included which is derived from an adapted energy equation, as were e and k. The turbulent heat transfer is dictated by turbulent viscosity, pt, and the turbulent Prandtl number, Prt. Other effects that can be included in the turbulent model are buoyancy and compressibility. 

Molecular mechanics force fields rest on four fundamental principles. The first principle is derived from the Bom-Oppenheimer approximation. Electrons have much lower mass than nuclei and move at much greater velocity. The velocity is sufficiently different that the nuclei can be considered stationary on a relative scale. In effect, the electronic and nuclear motions are uncoupled, and they can be treated separately. Unlike quantum mechanics, which is involved in determining the probability of electron distribution, molecular mechanics focuses instead on the location of the nuclei. Based on both theory and experiment, a set of equations are used to account for the electronic-nuclear attraction, nuclear-nuclear repulsion, and covalent bonding. Electrons are not directly taken into account, but they are considered indirectly or implicitly through the use of potential energy equations. This approach creates a mathematical model of molecular structures which is intuitively clear and readily available for fast computations. The set of equations and constants is defined as the force... 

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