By Borowko M. (ed.)

ISBN-10: 0824703235

ISBN-13: 9780824703233

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**Additional resources for Computational Methods in Surface and Colloid Science**

**Example text**

However, a detailed investigation in Ref. 69 reveals that 8,. can be as large as some ten percent of the diameter of a fluid molecule. Likewise, r\ should not be smaller than, say, the distance at which the radial pair correlation function has its first minimum (corresponding to the nearest-neighbor shell). Under these conditions, and if combined with a neighbor list technique, savings in computer time of up to 40% over conventional implementations are measured for the first (canonical) step of the algorithm detailed in Sec.

However, it is more convenient to express the effects of substrate corrugation in terms of the deviation of the local density Ap(x, Az; 7) := p[1] (x, Az; 7) - p[1] (x, Z; 7 = TT) (102) in a wedge of dihedral angle 7 from the corresponding one at a planar wall at the same distance Z (see Fig. 13) from that wall. This is shown in Fig. 14 for four selected dihedral angles 7. 5) of the wedge [see Fig. 14(a)]. 8 FIG. r/9 (a), 7 = 7TT/9 (b), 7 = 2TT/3 (C), and 7 = TT/2 (d) from the corresponding local density near a planar hard wall [see Eq.

19) and (22)]. Using Eqs. (11) and (53) one can derive a molecular expression for Tzz from AT = ( ^ 1 ^ V cxpjPuN] 2 (dZ\ W (89) for "simple" fluids, where the shorthand notation is introduced to represent the weighted sum over N. Depending on how the partial derivative of Z is worked out, two mathematically different but physically equivalent expressions for Tzz obtain. , N) to obtain N f[ PdxS'dyA dZj jJ\ J0 J0 Jo (90) 30 Schoen assuming that k=\ i=\ uf]s=:UFF + UFS (91) k=\ where Uff is the fluid-fluid interaction potential (corresponding, for example, to the Lennard-Jones (12,6) potential) and the fluid-substrate interaction depends on the distance between a fluid molecule and a substrate atom.

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