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相关概念视频

Gibbs Free Energy02:39

Gibbs Free Energy

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One of the challenges of using the second law of thermodynamics to determine if a process is spontaneous is that it requires measurements of the entropy change for the system and the entropy change for the surroundings. An alternative approach involving a new thermodynamic property defined in terms of system properties only was introduced in the late nineteenth century by American mathematician Josiah Willard Gibbs. This new property is called the Gibbs free energy (G) (or simply the free...
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Calculating Standard Free Energy Changes02:49

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The free energy change for a reaction that occurs under the standard conditions of 1 bar pressure and at 298 K is called the standard free energy change. Since free energy is a state function, its value depends only on the conditions of the initial and final states of the system. A convenient and common approach to the calculation of free energy changes for physical and chemical reactions is by use of widely available compilations of standard state thermodynamic data. One method involves the...
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Effects of Temperature on Free Energy02:11

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The spontaneity of a process depends upon the temperature of the system. Phase transitions, for example, will proceed spontaneously in one direction or the other depending upon the temperature of the substance in question. Likewise, some chemical reactions can also exhibit temperature-dependent spontaneities. To illustrate this concept, the equation relating free energy change to the enthalpy and entropy changes for the process is considered:
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The Second Law of Thermodynamics01:14

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In the quest to identify a property that may reliably predict the spontaneity of a process, a promising candidate has been identified: entropy. Scientists refer to the measure of randomness or disorder within a system as entropy. High entropy means high disorder and low energy. To better understand entropy, think of a student’s bedroom. If no energy or work were put into it, the room would quickly become messy. It would exist in a very disordered state, one of high entropy. Energy must be...
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The spontaneity of a process depends upon the temperature of the system. Phase transitions, for example, will proceed spontaneously in one direction or the other depending upon the temperature of the substance in question. Likewise, some chemical reactions can also exhibit temperature-dependent spontaneities. To illustrate this concept, the equation relating free energy change to the enthalpy and entropy changes for the process is considered:
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How can we compare the energy that releases from one reaction to that of another reaction? We use a measurement of free energy to quantitate these energy transfers. Scientists call this free energy Gibbs free energy (abbreviated with the letter G) after Josiah Willard Gibbs, the scientist who developed the measurement. According to the second law of thermodynamics, all energy transfers involve losing some energy in an unusable form such as heat, resulting in entropy. Gibbs free energy...
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时间不对称的波动定理和高效的自由能量估计.

Adrianne Zhong1,2, Ben Kuznets-Speck3,4, Michael R DeWeese1,2,5

  • 1Department of Physics, <a href="https://ror.org/01an7q238">University of California, Berkeley</a>, Berkeley, California 94720, USA.

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概括

计算自由能量差异 (ΔF) 对于药物发现至关重要. 这项研究引入了一种高效的,无神经网络的算法,该算法使用一种新的工作定义和波动定理显著降低了 ΔF 估计中的错误.

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科学领域:

  • 统计力学就是统计力学.
  • 计算物理学的计算物理.
  • 物理化学 物理化学

背景情况:

  • 在高维系统中计算自由能量差异 (ΔF) 是具有挑战性的.
  • 准确的 ΔF 计算对于药物发现等应用至关重要.
  • 维昆塔纳森和贾辛斯基 (2008) 的一个非常规的工作定义满足了微观波动定理.

研究的目的:

  • 为了证明时间不对称的微观波动定理对自由能量估计的实用性.
  • 开发一个高效和简单的算法来计算 ΔF.
  • 改进现有的自由能量计算方法.

主要方法:

  • 利用了满足微观波动定理的工作的一种非常规的定义.
  • 在零差异工作测量中采用反诊断协议.
  • 开发了一个无神经网络的自适应性时间不对称协议优化算法.

主要成果:

  • 开发的算法产生了与标准方法相比显著较低的平均平方误差的 ΔF 估计.
  • 与通用的线性插值协议相比,在准确度上有数量级的改进.
  • 展示了时间不对称波动定理对有效的自由能量估计的有效性.

结论:

  • 新的自适应性协议优化算法为自由能量估计提供了高效和准确的方法.
  • 这种方法为复杂和计算上昂贵的方法提供了切实可行的替代方案.
  • 这些发现对加速药物发现和其他需要精确的自由能量计算的领域有重大影响.