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By Grant Steven, Qing Li, Zhongpu Zhang

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Physical Review B. 59(5) (1999). 3393-3407. , Constant-pressure equations of motion. Physical Review A. 34(3) (1986). 2499-2500. , AtomEye: an efficient atomistic configuration viewer. Modelling and Simulation in Materials Science and Engineering. 11(2) (2003). 173. J. C. Hamilton, Dislocation nucleation and defect structure during surface indentation. Phys Rev B: Condens Matter and Mater Phys. 58(17) (1998). 11085-088. Applied Mechanics and Materials Vol. au Keywords: Self Assembled Monolayers, Molecular Dynamics Simulation, Stress-Strain, Young’s Modulus Abstract.

The modified CP model and the TBRVE not only capture the tension and compression stresses, but also successfully reproduce the BE during the change of loading direction. To clarify BE in the modified CP theory, simulated first stress-strain loops with and without the backstress evolution are compared with the experimental data in Fig. 3(f). The function and the importance of the backstress in simulating the BE is clearly revealed by comparing the obtained simulation results. Furthermore, the TBRVE can simulate grain boundary and deformation localisation effects during the cyclic loading since it is composed of individual grains, which is essential to improve the prediction of the fatigue crack initiation.

This indicates that under compression, hydration layer provides a buffer and prevents deformation of SAMs molecules. The Model and Methodology Modelling the alkanethiols and gold surfaces. Using LAMMPS, the alkanethiol molecules are simulated by a united atom model in which groups of CH2, CH3 and S are treated as single interaction sites. Intra-molecular architecture including bond stretching, angle bending and torsional potentials are included in the model. ,5 and can be found in our previous works 6-7.

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