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Landau, K. Binder: A Guide to Monte Carlo Simulations in Statistical Physics (Cambridge Univ. Press, Cambridge, 2000) 5. J. Grotendorst, D. Marx, M. ): Quantum Theory of Complex Many-Body Systems: From Theory to Algorithms – Lecture Notes (NIC, J¨ ulich, 2002) 6. N. Attig, K. Binder, H. Grubm¨ uller, K. ): Computational Soft Matter: From Synthetic Polymers to Proteins – Lecture Notes (NIC, J¨ ulich, 2004) 7. M. Karttunen, I. Vattulainen, A. ) Novel Methods of Soft Matter Simulations. Lecture Notes in Physics, Vol 640 (Springer, Berlin, 2004) 8.

A direct estimate of the Coulomb interaction energy by using the Madelung constant for every nanotube with its unique chirality is a very complicated problem. However, it is easy to estimate the electrostatic energy of a nanotube as a function of R if we take a nanotube as an ideal cylindrical capacitor. 5) where e – electron charge, e0 – dielectric constant, Z – charge on atom M, Vmol and w – molar volume and the interlayer distance (thickness of the monolayer) √ in the bulk material MX2 , x – average bond length M–X and l is equal x/ 2.

In fact, Fig. 6 includes such PIMD data for quartz [23], and one sees that the PIMD data for V (T → 0) approach V (T = 0) with a horizontal slope, as the experimental data do. In fact, if one plots V (T )/V (T = 0) versus T , experiment and PIMD simulation agree quantitatively for T ≤ Θ [23]. The relative difference in volume between simulation and experiment is about 3%, in agreement with previous findings [59], while with the TTAM potential [38] the discrepancy is about 7% [60]. More disturbing than this difference is the qualitatively different behavior of the c/a ratio (Fig.

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AGS Experiments [1994-1996]


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