Molecular dynamics simulation of hexamine and suberic acid
In order to perform a molecular dynamics (MD) simulation of the incommensurate crystalline structure hexamethylenetetramine suberate (C6H12N4)(HOOC-(CH2)(6)-COOH), we present in a first step the separate simulations of the crystalline structure of each of the two pure components, hexamethylenetetramine (HMT) and suberic acid. The domain decomposition parallel MD program ddgmq is used for this purpose. A second-generation consistent force field (CFF91) is employed to describe the interactions between atoms. Starting from experimental crystal structures, both pure components were heated from low to high temperatures. Our MD results show that the HMT system can be well represented by CFF91. In the case of suberic acid the layered structure of the crystal is largely preserved although deviations in the unit cell lengths from the experimental values are similar to10%. Rather than attempt a complex re-parametrisation of CFF91 we chose to impose a fixed compensating external pressure tensor to correct for the deficiencies of the chosen force field. After optimising this compensating external pressure tensor at one temperature we find that experimental lattice constants and angles can be well reproduced over a range of temperatures.
Keywords: crystal structure ; atomic simulation ; pressure tensor ; molecular dynamics ; organic crystal ; alkyl functional-group ; ii force-fields ; neutron-diffraction ; alkane molecules ; hexamethylenetetramine ; crystals ; algorithm ; mechanisms ; derivation ; pressure
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Record created on 2006-03-07, modified on 2016-08-08