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相关概念视频

Kinematic Equations - II01:17

Kinematic Equations - II

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The second kinematic equation expresses the final position of an object in terms of its initial position, the distance traveled with the initial constant velocity, and the distance traveled due to a change in velocity. Similar to the first kinematic equation, this equation is also only valid when the acceleration is constant throughout the motion of an object.
Suppose a car merges into freeway traffic on a 200 m long ramp. If its initial velocity is 10 m/s and it accelerates at 2 m/s2, then the...
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The Integrated Rate Law: The Dependence of Concentration on Time02:39

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While the differential rate law relates the rate and concentrations of reactants, a second form of rate law called the integrated rate law relates concentrations of reactants and time. Integrated rate laws can be used to determine the amount of reactant or product present after a period of time or to estimate the time required for a reaction to proceed to a certain extent. For example, an integrated rate law helps determine the length of time a radioactive material must be stored for its...
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Kinematic Equations - I01:26

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When an object moves with constant acceleration, the velocity of the object changes at a constant rate throughout the motion. The kinematic equations of motions are derived for such cases where the acceleration of the object is constant. The first kinematic equation gives an insight into the relationship between velocity, acceleration, and time. We can see, for example:
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Measuring Reaction Rates03:09

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Polarimetry finds application in chemical kinetics to measure the concentration and reaction kinetics of optically active substances during a chemical reaction. Optically active substances have the capability of rotating the plane of polarization of linearly polarized light passing through them—a feature called optical rotation. Optical activity is attributed to the molecular structure of substances. Normal monochromatic light is unpolarized and possesses oscillations of the electrical...
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Kinematic Equations: Problem Solving01:15

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When analyzing one-dimensional motion with constant acceleration, the problem-solving strategy involves identifying the known quantities and choosing the appropriate kinematic equations to solve for the unknowns. Either one or two kinematic equations are needed to solve for the unknowns, depending on the known and unknown quantities. Generally, the number of equations required is the same as the number of unknown quantities in the given example. Two-body pursuit problems always require two...
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Kinematic Equations - III01:18

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The first two kinematic equations have time as a variable, but the third kinematic equation is independent of time. This equation expresses final velocity as a function of the acceleration and distance over which it acts. The fourth kinematic equation does not have an acceleration term and provides the final position of the object at time t in terms of the initial and final velocities. This equation is useful when the value of the constant acceleration is unknown.
Using the kinematic equations,...
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通过时间逆向路径采样加速动力学.

Zhirong Liu1

  • 1Beijing National Laboratory for Molecular Sciences (BNLMS), College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.

Molecules (Basel, Switzerland)
|December 23, 2023
PubMed
概括
此摘要是机器生成的。

一种新的时间逆转路径采样 (tRPS) 方法加速了用于确定过渡速率的模拟. 这种方法在复杂的分子过程中提高了高达五个数量级的效率.

关键词:
加速运动的加速动力学.加强采样 加强采样不平衡的统计数据.蛋白质折叠 蛋白质的折叠时间可逆性时间可逆性.

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科学领域:

  • 计算化学和物理计算化学和物理
  • 生物物理学的生物物理.
  • 统计力学 统计力学

背景情况:

  • 增强的采样方法对于模拟复杂的分子系统至关重要.
  • 现有的平衡热力学方法很丰富,但加速对动力学和不平衡统计的模拟仍然具有挑战性.
  • 有效地确定自由能量盆地之间的过渡速率对于理解分子动力学至关重要.

研究的目的:

  • 引入和验证一种新的时间逆转路径采样 (tRPS) 方法.
  • 在随机过程中显著加快用于计算 stochastic 过程中的过渡率的模拟.
  • 为动力学提供一种有效的替代直接模拟方法.

主要方法:

  • 基于微观时间可逆性的时间逆向路径采样 (tRPS) 方法的推导.
  • 实施涉及向前和向后射击模拟,从过渡状态区域到流域最小值.
  • 组装路径以有效地获得过渡路径的分布.

主要成果:

  • tRPS方法有效地将困难的上坡路径采样转化为更简单的下坡问题.
  • 与直接模拟相比,已经证明效率增加了多达五个数量级.
  • 来自tRPS的结果与蛋白质折叠和展开的直接模拟相一致.

结论:

  • tRPS方法在加速运动模拟方面取得了重大进展.
  • 这种方法广泛适用于各种表现出微观可逆性的随机过程.
  • tRPS为研究分子转换提供了一个计算效率高,可靠的工具.