论文标题
在二维能量景观和非单调摩擦依赖性中相关回报存在的情况下的扩散:通过随机行走模型检查仿真结果
Diffusion in the Presence of Correlated Returns in a Two-dimensional Energy Landscape and non-Monotonic Friction Dependence: Examination of Simulation Results by a Random Walk Model
论文作者
论文摘要
在具有最小和障碍的多维能量表面中的扩散是统计力学的重要性问题,并且具有广泛的应用,例如蛋白质折叠。为了在这样的系统中理解它,我们在存在和不存在噪声的情况下对标记的粒子进行了理论和模拟。进行多个温度下的Langevin动力学模拟,以获得溶质粒子的扩散系数。摩擦从零变为大值。即使在没有噪声的情况下,即使在没有噪声的情况下,扩散运动也会在很长一段时间内出现,尽管发现该轨迹在很长一段时间内保持相关。这种相关性表现为在围绕最大值的散射之后与起始最小值的相关返回。噪声破坏了这种相关性,引起混乱并增加在小摩擦下的扩散。因此,扩散在阻尼的中间值中表现出非单调摩擦依赖性,最终融合到我们的理论上预测值。通过使用扩散与随机行走之间的良好关系获得后者。在高摩擦限制中,理论和模拟之间获得了极好的一致性,但在中间政权中并非如此。从一个细胞到另一个细胞的逃脱速率是从兰格的多维速率理论获得的。我们发现增强的维度起着重要作用。为了量化噪声对轨迹潜在相干性对轨迹的影响,我们计算了Lyapunov指数。在小摩擦值下,Lyapunov指数模仿了速率的摩擦依赖性。
Diffusion in a multidimensional energy surface with minima and barriers is a problem of importance in statistical mechanics and also has wide applications, such as protein folding. To understand it in such a system, we carry out theory and simulations of a tagged particle moving on a two-dimensional periodic potential energy surface, both in the presence and absence of noise. Langevin dynamics simulations at multiple temperatures are carried out to obtain the diffusion coefficient of a solute particle. Friction is varied from zero to large values. Diffusive motion emerges in the limit of long times, even in the absence of noise, although the trajectory is found to remain correlated over a long time. This correlation is manifested in correlated returns to the starting minima following a scattering by surrounding maxima. Noise destroys this correlation, induces chaos, and increases diffusion at small friction. Diffusion thus exhibits a non-monotonic friction dependence at the intermediate value of the damping, ultimately converging to our theoretically predicted value. The latter is obtained by using the well-established relation between diffusion and random walk. An excellent agreement is obtained between theory and simulations in the high friction limit, but not so in the intermediate regime. The rate of escape from one cell to another is obtained from the multidimensional rate theory of Langer. We find that enhanced dimensionality plays an important role. In order to quantify the effects of noise on the potential-imposed coherence on the trajectories, we calculate the Lyapunov exponent. At small friction values, the Lyapunov exponent mimics the friction dependence of the rate.