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首页> 外文会议>SAE International Powertrains, Fuels Lubricants Meeting >Determination of Diesel Physical Properties at Injection Pressures and Temperatures via All-Atom Molecular Simulations
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Determination of Diesel Physical Properties at Injection Pressures and Temperatures via All-Atom Molecular Simulations

机译：通过全原子分子模拟测定注射压力和温度下的柴油物理性质

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摘要

Fuels are subjected to extreme conditions inside a fuel injector. In modern common rail diesel engines, fuel temperatures can reach 150°C and pressures can exceed 2500 bar inside the rail. Under such conditions the fluid physical properties of the fuel can differ substantially from ambient pressure and temperature and can impact the spray behavior and characteristics. Moreover, experimental determination of the fuel physical properties at these extreme conditions can be very difficult. Previously it has been shown that for pure components, all atom molecular simulations offer a reliable means to calculate the key physical properties (including transport properties, e.g., viscosity) at FIE representative conditions. In this study we extend the approach to calculate these properties of binary mixtures using atomistic molecular simulations. We modelled the diesel fuel using two diesel surrogates: a modern “GTL-like” diesel fuel surrogate, n-hexadecane, and a “conventional” diesel fuel surrogate n-decylbenzene and calculated viscosity and density for the respective pure components and their various binary mixtures. The molecular dynamics simulations provide insights into the mechanisms at an atomic level and can reliably calculate density and viscosity of the fuel at extreme conditions commonly found inside a fuel injector.
机译：燃料受到燃料喷射器内的极端条件。在现代普通轨道柴油发动机中，燃料温度可达到150°C，压力可能超过轨道内部2500巴。在这种条件下，燃料的流体物理性质可以基本上不同于环境压力和温度，并且可以影响喷射行为和特性。此外，实验确定这些极端条件下的燃料物理性质可能非常困难。以前已经表明，对于纯组分，所有原子分子模拟都提供了可靠的方法，以在FIE代表性条件下计算关键物理性质（包括运输性质，例如粘度）。在这项研究中，我们延长了使用原子分子模拟计算二元混合物的这些性质的方法。我们使用两种柴油替代品模拟柴油燃料：现代“GTL样”柴油燃料替代，N-十六烷烷和“常规”柴油燃料替代N-癸基苯，并计算各种纯组分及其各种二进制的粘度和密度。混合。分子动力学模拟为原子水平的机构提供了洞察力，并且可以在燃料喷射器内部发现的极端条件下可靠地计算燃料的密度和粘度。

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