Biogeochemical Applications of a Newly Developed Carbocation Force Field

摘要

;Contents: Introduction; DMM: A new approach to hydrocarbon force fields. Theinclusion of geometry dependent charge calculation; A molecular mechanics force field for tertiary carbocations; Novel aspects of the diagenesis of delta7-5alpha-sterenes as revealed by a combined molecular mechanics calculations and laboratory simulations approach; The reconstruction of thermal histories of sedimentary basins through computer simulated isomerization of hopanoids; Three cases or related research (Extending the DMM force field with parameters for bromides, Molecular mechanics calculation of the rotational barriers of 2,2',6'-trialkylbiphenyls to explain their GC-elution behavior; Comparison of calculation equilibrium mixtures of alkylnaphthalenes and alkylphenanthrenes with experimental and sedimentary data; The importance of entropy calculations).