Ranges, creation

The biasing function is applied to spread the range of configurations sampled such that the trajectory contains configurations appropriate to both the initial and final states. For the creation or deletion of atoms a softcore interaction function may be used. The standard Lennard-Jones (LJ) function used to model van der Waals interactions between atoms is strongly repulsive at short distances and contains a singularity at r = 0. This precludes two atoms from occupying the same position. A so-called softcore potential in contrast approaches a finite value at short distances. This removes the sin-... 

The critical factor for any method involving an approximation or an extrapolation is its range of application. Liu et al. [15] demonstrated that the approach performed well for mutations involving the creation or deletion of single atoms. The method has also been successfully applied to the prediction of the relative binding affinities of benzene, toluene and o-, p-, and m-xylene to a mutant of T4-lysozyme [16]. In both cases, however, the perturbation to the system was small. To investigate range over which the extrapolation may... 

In Figure 8.19 is shown the X-ray photoelectron spectrum of Cu, Pd and a 60 per cent Cu and 40 per cent Pd alloy (having a face-centred cubic lattice). In the Cu spectrum one of the peaks due to the removal of a 2p core electron, the one resulting from the creation of a /2 core state, is shown (the one resulting from the 1/2 state is outside the range of the figure). 

James Clerk Maxwell is the one theoretical physicist between Isaac Newton and Albert Einstein of a stature comparable to theirs. Maxwell s contributions to science ranged over many areas, of which the two greatest were his creation of the electromagnetic the-oiy of light, and his work on molecular physics, gas theoiy, and statistical mechanics. He entered the scientific scene in the early 1850s, immediately after the principle of conseiwation of energy had been established. Its impact is seen everywhere in his work. 

In actual fact, both approaches have considerable merit, and it would appear that the two schools are describing the actual physical mechanism from two different points of view. Certainly, a steady-state condition exists in which the rate of heat generation does not exceed the rate of heat loss from the combustion zone. There are also purely dynamic conditions related to the creation of the same imbalance between heat generation and heat loss. These purely static and purely dynamic conditions can be considered as the end points for a whole range of combined static (i.e., minimum-pressure) and dynamic (depressurization) conditions by which termination can be achieved. L -termination is probably one of these intermediate conditions. 

Despite their flaws, batch processes have stood the test of time for a number of reasons, the most important of which is the flexibihty it brings to the manufacturer in terms of the range of products that the plant can produce, the feedstocks used to produce them, and the speed at which they can be brought to market with very limited information on physical properties, reaction kinetics, and so on (very few, if any, Michelin-starred chefs have ever measured the rheology or kinetics of their latest culinary creation). This flexibility, however, has a price which comes in the form of lower efficiencies in terms of production, energy, labor, and so on, and ultimately efficiency equates to cost However, one should never underestimate the pull of flexibility particularly, as discussed earlier in the examples of fermentation, where control of important parameters is difficult to achieve. 

Hypertonic sahne is actively excluded from an intact BBB and also acts to draw water into the intravascular space by the creation of a sodium gradient. Various concentrations have been evaluated, with continuous sodium chloride infusions ranging from 3% to 9%, and bolus infusions up to 23.4% administered over 20 minutes in a 30 mL solution. When a continuous infusion is used, the serum sodium is typically titrated to the 155-160 range. Sodium levels above this range raise the concern for seizures and other toxic side effects. Hypertonic saline may hold an advantage over mannitol, as it has been found in animal models to decrease edema in both... 

A number of selenium and tellurium compounds of the presently discussed metals show a quite different behavior from the Fe-S system. Iron and selenium form two compounds FeSe with a broad stoichiometry range and FeSe2 with a much narrower composition field. Below 400 the non-stoichiometric Fei xSe exists by creation of iron vacancies and can have compositions lying between FeySes and Fe3Se4. At low temperatures there exist two phases an a (PbO type) and a f) (NiAs type) phase. The crystal sUiicture of the diselenide, FeSe2, is an orthorhombic, C18 (marcasite) type. In the Fe-Te system, the defect NiAs structure is found at a composition close to FeTei.s, as about one-third of the Fe atoms are missing. At compositions around FeTe the behavior is complex, and the f)-phase has the PbO structure (like FeSe) but with additional metal atoms (i.e., FeuTe). 

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