论文标题
通过在高度压力下放松动力学来确定Young的活性药物成分模量
Determination of Young's modulus of active pharmaceutical ingredients by relaxation dynamics at elevated pressures
论文作者
论文摘要
从理论上讲，一种新方法是在高压下研究活性药物成分的玻璃转变和形成玻璃的各向异性分子液体。我们将无定形材料描述为硬球的流体。通过使用弹性集体的非线性langevin方程理论计算的局部和集体弹性屏障，量化了最近邻居相互作用和颗粒的合作动作对玻璃动力学的影响。将两个障碍插入克莱默的理论给出了结构放松的时间。然后，我们根据压力下的热膨胀过程制定了一个新的映射，以使粒子密度，温度和压力互相互映射。该分析使我们能够确定α弛豫的压力和温度依赖性。由此，我们估计无定形材料的有效弹性模量，并捕获构象对松弛过程的影响。值得注意的是，我们的理论结果与实验非常吻合。
A new approach is theoretically proposed to study the glass transition of active pharmaceutical ingredients and a glass-forming anisotropic molecular liquid at high pressures. We describe amorphous materials as a fluid of hard spheres. Effects of nearest-neighbor interactions and cooperative motions of particles on glassy dynamics are quantified through a local and collective elastic barrier calculated using the Elastically Collective Nonlinear Langevin Equation theory. Inserting two barriers into Kramer's theory gives structural relaxation time. Then, we formulate a new mapping based on the thermal expansion process under pressure to intercorrelate particle density, temperature, and pressure. This analysis allows us to determine the pressure and temperature dependence of alpha relaxation. From this, we estimate an effective elastic modulus of amorphous materials and capture effects of conformation on the relaxation process. Remarkably, our theoretical results agree well with experiments.
