A technique called the Direct Simulation Monte Carlo (DSMC) method is used for simulating laminar one-dimensional hydrogen-air flames with an aim to establish the feasibility of molecular-level simulations for combustion using the Quantum-Kinetic (QK) reaction model. In DSMC, simulation particles are employed which represent many molecules with similar properties. The DSMC method effectively solves the Boltzmann equation by decoupling the motion of molecules into two phases: a Move phase and a Collision phase. Chemistry is treated using the Quantum-Kinetic model in which the total energy exchange resulting from molecular collision determines the outcome of the chemical reactions. A major advantage of DSMC is that it avoids using continuum Arrhenius reaction rates or simplified gradient laws for the diffusivities of mass, momentum and heat. Instead, any such laws and their parameters emerge naturally from the DSMC results. Simulations of one-dimensional hydrogen-air flames using the DSMC method with a detailed chemical scheme show promising results for molecular-level simulations of combustion. An adjustment to the activation energy of a key reaction is made in order to achieve the correct flame speed. The species and temperature profiles from DSMC show reasonable agreement with those obtained from Direct Numerical Simulation (DNS) using a conventional continuum approach. Likewise, the molecular diffusivity of hydrogen and oxygen also show reasonable agreement with the DNS results, although differences in the results still exist, especially for oxygen diffusivity. These are expected to improve with further development in the DSMC method for combustion.

使用一种称为直接模拟蒙特卡罗（DSMC）方法的技术来模拟层状一维氢空气火焰，目的是建立使用量子动力学（QK）反应模型进行分子级模拟燃烧的可行性。在DSMC中，采用了模拟粒子，它们代表了许多具有相似性质的分子。DSMC方法通过将分子的运动分解为两个阶段（移动阶段和碰撞阶段）有效地解决了玻耳兹曼方程。使用量子动力学模型处理化学，其中分子碰撞产生的总能量交换决定了化学反应的结果。DSMC的主要优点在于，它避免了对质量，动量和热量的扩散使用连续的Arrhenius反应速率或简化的梯度定律。反而，DSMC结果自然而然地出现了任何此类定律及其参数。使用DSMC方法和详细的化学方案对一维氢-空气火焰进行的模拟显示了燃烧分子水平模拟的有希望的结果。调节关键反应的活化能以达到正确的火焰速度。DSMC的种类和温度曲线与使用常规连续方法从直接数值模拟（DNS）获得的种类和温度曲线显示出合理的一致性。同样，氢和氧的分子扩散率也与DNS结果显示出合理的一致性，尽管结果仍然存在差异，尤其是对于氧扩散率。随着DSMC燃烧方法的进一步发展，这些方面有望得到改善。