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A modified non-local free energy density functional theory (NDFT) model, with the consideration of the nonadditivity term of solid-fluid and fluid-fluid interactions and finite pore wall thickness (≈2 layers), was developed to model the confined fluid mixtures in slit pore. This improved NDFT approach, combining with the pore size distribution (PSD) analysis of adsorbent material can be applied to predicting the adsorption equilibria of high-pressure gas mixtures on activated carbon. Compared with the conventional NDFT method, this new approach partly improves the correlation performance of adsorption equilibrium for pure species and increases the reliability of the PSD analysis. For the mixtures, CH4/N2 and CO2/N2, a relatively improved performance has been observed for the adsorption equilibrium prediction of the mixtures under high-pressure conditions, especially for the weakly adsorbed species. 相似文献
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作者从几何热力学的角度出发分析了自组织现象,并利用相空间的微观状态数计算了具体模型的熵值变化,分析了在沙堆的演化和沙崩过程中熵值变化的内在机制,研究表明,在自组织现象发生的过程中,自由能减少,但熵增加,作者还说明了自组织现象不仅在远离平衡的非平衡系统发生,而且在近平衡条件下也可能发生。 相似文献
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针对目前采用最小自由能法计算理想气相反应平衡问题存在的不足,提出了梯度投影拉格朗日算法。算法中,采用了弱收敛准则作为梯度投影法的收敛标准,并从数学上证明了梯度投影法采用弱收敛条件的合理性和算法的收敛性,基于此,将梯度投影法的计算结果作为牛顿法计算拉格朗日乘数法的计算初值,同时对牛顿法的迭代步长进行了改进,从而解决了牛顿法计算初值选取困难的问题,提高了算法的稳健性和计算速度。算例计算结果表明,该算法的收敛速度快且计算精度高。 相似文献
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