【摘 要】
：
Knowledge of the thermodynamic equilibrium and kinetic rate constants of competing reactions during dilute acid pretreatment are extremely useful for optimizing the process.Ab mitio molecular dynamics
【机 构】
：
Colorado State University,USA National Renewable
【出 处】
：
The 5th Sino-US joint Conference of Chemical Engineering(第五届
论文部分内容阅读
Knowledge of the thermodynamic equilibrium and kinetic rate constants of competing reactions during dilute acid pretreatment are extremely useful for optimizing the process.Ab mitio molecular dynamics and metadynamics simulations were used to investigate the energetics of several competing path ways during dilute acid pretreatment.
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