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首页> 外文期刊>The Journal of Chemical Physics >Molecular-dynamics simulation of collisional energy transfer from vibrationally highly excited azulene in compressed CO2
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Molecular-dynamics simulation of collisional energy transfer from vibrationally highly excited azulene in compressed CO2

机译：振动高激发氮杂compressed在压缩二氧化碳中碰撞能量转移的分子动力学模拟

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Results from nonequilibrium molecular-dynamics simulations of collisional energy transfer from vibrationally highly excited azulene in compressed CO2 are compared with experimental results from our laboratory obtained under comparable physical conditions. As observed in the experiment, the cooling rates show a purely monoexponential decay of the excess energy. The influence of the microscopic solvent shell structure on these processes is investigated using the full three-dimensional anisotropic CO2 structure around azulene obtained from the simulation. The analysis shows that local heating effects of any kind do not play a role in our model system. Predictions of the pressure dependence of the energy transfer rates by the isolated binary collision model are compared with results from the simulations using two different definitions of the collision frequency in dense fluids. (C) 1998 American Institute of Physics. [References: 51]
机译：将在压缩的CO2中来自振动的高激发氮z的碰撞能量转移的非平衡分子动力学模拟结果与在类似物理条件下从我们实验室获得的实验结果进行了比较。如实验中所观察到的，冷却速率显示出过量能量的纯粹单指数衰减。使用从模拟中获得的围绕着ul烯的完整三维各向异性CO2结构，研究了微观溶剂壳结构对这些过程的影响。分析表明，任何局部热效应在我们的模型系统中都不起作用。将隔离的二元碰撞模型对能量传递速率的压力依赖性的预测与稠密流体中碰撞频率的两种不同定义的模拟结果进行比较。 （C）1998美国物理研究所。 [参考：51]

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