Ozmaian, Mona2024-03-132024-03-132024-03-07https://hdl.handle.net/11310/6370Utilizing the conversion of chemical energy into kinetic energy or mechanical work is a fundamental mechanism employed by numerous molecular machines. Multiple studies indicate enhanced molecular diffusion during chemical reactions compared to diffusion in the absence of a reaction. Nevertheless, this observation remains controversial, with numerous other studies presenting counterarguments. One major scenario proposed to support the diffusion enhancement, is based on the increase of the temperature due to the heat release and therefore boost of translational diffusion. Data collection methodology is computational modeling.Transducing chemical activity into motion serves as a pivotal element in the nanomachine mechanism. The enhanced molecular mobility has sparked controversy within the scientific community. Some studies indicate a substantial increase in mobility post-reaction, while others report no observable changes. In this investigation, we delve into the diffusion amplification following an exothermal reaction between two interacting species in an explicit solvent, employing extensive Langevin dynamics simulations. Our examination explores the impact of various parameters, including reactants' geometry and reaction energy. Our findings reveal no significant boost in the products of the exothermal reaction. However, when a polar solvent is introduced, a subtle increase in diffusion becomes apparent.en-US2024 Faculty and Student Research Poster Session and Research FairWest Texas A&M UniversityCollege of EngineeringPosterChemical energyKinetic energyNanomachinePresentation