Sun Chuanpeng, Purohit Prashant K
Department of Mechanical Engineering and Applied Mechanics, University of Pennsylvania, Philadelphia, PA 19104, USA.
Int J Solids Struct. 2019 Dec 15;180-181:205-220. doi: 10.1016/j.ijsolstr.2019.07.022. Epub 2019 Jul 31.
Structural transitions in some rod-like biological macromolecules under tension are known to proceed by the propagation through the length of the molecule of an interface separating two phases. A continuum mechanical description of the motion of this interface, or phase boundary, takes the form of a kinetic law which relates the thermodynamic driving force across it with its velocity in the reference configuration. For biological macromolecules immersed in a heat bath, thermally activated kinetics described by the Arrhenius law is often a good choice. Here we show that 'stick-slip' kinetics, characteristic of friction, can also arise in an overdamped bistable bar immersed in a heat bath. To mimic a rod-like biomolecule we model the bar as a chain of masses and bistable springs moving in a viscous fluid. We conduct Langevin dynamics calculations on the chain and extract a temperature dependent kinetic relation by observing that the dissipation at a phase boundary can be estimated by performing an energy balance. Using this kinetic relation we solve boundary value problems for a bistable bar immersed in a constant temperature bath and show that the resultant force-extension relation matches very well with the Langevin dynamics results. We estimate the force fluctuations at the pulled end of the bar due to thermal kicks from the bath by using a partition function. We also show rate dependence of hysteresis in cyclic loading of the bar arising from the stick-slip kinetics. Our kinetic relation could be applied to rod-like biomolecules, such as, DNA and coiled-coil proteins which exhibit structural transitions that depend on both temperature and loading rate.
已知在张力作用下,一些棒状生物大分子中的结构转变是通过分子长度上一个分隔两相的界面的传播来进行的。对这个界面或相边界运动的连续介质力学描述采用动力学定律的形式,该定律将穿过它的热力学驱动力与其在参考构型中的速度联系起来。对于浸没在热浴中的生物大分子,由阿仑尼乌斯定律描述的热激活动力学通常是一个不错的选择。在此我们表明,摩擦所特有的“粘滑”动力学也可能出现在浸没在热浴中的过阻尼双稳态棒中。为了模拟棒状生物分子,我们将棒建模为在粘性流体中运动的一系列质量块和双稳态弹簧。我们对该链进行朗之万动力学计算,并通过观察到相边界处的耗散可以通过进行能量平衡来估计,从而提取出一个与温度相关的动力学关系。利用这个动力学关系,我们求解浸没在恒温浴中的双稳态棒的边值问题,并表明所得的力 - 伸长关系与朗之万动力学结果非常吻合。我们使用配分函数估计棒的拉伸端由于来自浴的热涨落而产生的力波动。我们还展示了由粘滑动力学引起的棒在循环加载中的滞后现象的速率依赖性。我们的动力学关系可应用于棒状生物分子,如DNA和卷曲螺旋蛋白,它们表现出依赖于温度和加载速率的结构转变。