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相关概念视频

Calculating pH Changes in a Buffer Solution02:45

Calculating pH Changes in a Buffer Solution

53.9K
A buffer can prevent a sudden drop or increase in the pH of a solution after the addition of a strong acid or base up to its buffering capacity; however, such addition of a strong acid or base does result in the slight pH change of the solution. The small pH change can be calculated by determining the resulting change in the concentration of buffer components, i.e., a weak acid and its conjugate base or vice versa. The concentrations obtained using these stoichiometric calculations can be used...
53.9K
pH01:24

pH

137.7K
The potential of hydrogen (pH) is a measure of the acidity or basicity of a water-based solution determined by the concentration of hydronium ions (H3O+). In one liter of pure water at neutral pH, there are 1×10−7 moles of hydronium ions. However, the extensive range of hydronium ion concentrations present in water-based solutions makes measuring pH in moles cumbersome. Therefore, a pH scale was developed to convert moles of hydronium ions into the negative logarithm of the hydronium...
137.7K
Acid–Base Equilibria: Activity-Based Definition of pH01:10

Acid–Base Equilibria: Activity-Based Definition of pH

794
For an ideal solution, the pH is defined as the negative logarithm of the hydrogen ion concentration. For a non-ideal solution, an accurate measurement of the pH must consider the negative logarithm of the hydrogen ion activity rather than concentration. In such a solution, the pH can be more accurately defined as the negative logarithm of a product of the hydrogen ion concentration and its activity coefficient.
In solutions of very low ionic strength—for example, pure water—the...
794
Determining the pH of Salt Solutions04:08

Determining the pH of Salt Solutions

44.1K
The pH of a salt solution is determined by its component anions and cations. Salts that contain pH-neutral anions and the hydronium ion-producing cations form a solution with a pH less than 7. For example, in ammonium nitrate (NH4NO3) solution, NO3− ions do not react with water whereas NH4+ ions produce the hydronium ions resulting in the acidic solution.  In contrast, salts that contain pH-neutral cations and the hydroxide ion-producing anions form a solution with a pH greater than...
44.1K
pH Scale02:41

pH Scale

70.7K
Hydronium and hydroxide ions are present both in pure water and in all aqueous solutions, and their concentrations are inversely proportional as determined by the ion product of water (Kw). The concentrations of these ions in a solution are often critical determinants of the solution’s properties and the chemical behaviors of its other solutes. Two different solutions can differ in their hydronium or hydroxide ion concentrations by a million, billion, or even trillion times. A common means of...
70.7K
Extraction: Effects of pH00:53

Extraction: Effects of pH

718
Consider a neutral form of an amine, B, with a partition coefficient, K, in a liquid mixture containing organic and aqueous phases. The pH of the aqueous phase affects the charge on acidic and basic solutes, and the charged form is usually more soluble in the aqueous phase. Suppose the conjugate acid form of the amine is soluble only in the aqueous phase while the base form is soluble in both phases. Then the distribution coefficient, D, can be given as the ratio of amine concentration in the...
718

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相关实验视频

Updated: Sep 14, 2025

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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针对验证的量子力学工作流程,预测pH依赖性质:对合规采样,模型溶剂,基数组,密度函数和实证校正的基准测试协议.

Donatus A Agbaglo1, Minh T N Ho1, Michael J Frisch2

  • 1Department of Chemistry & Biochemistry, Texas Christian University, 2800 S. University Dr, Fort Worth, Texas 76129, United States.

The journal of physical chemistry. A
|July 22, 2025
PubMed
概括

这项研究验证了许多量子力学工作流来预测分子pH特性. 标准密度函数与三次-ζ基础集和线性校正实现可靠的pKa预测,推进计算化学.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Measuring the pH, Redox Chemistries, and Degradative Capacity of Macropinosomes using Dual-Fluorophore Ratiometric Microscopy
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科学领域:

  • 计算化学的计算化学
  • 物理化学 物理化学
  • 分子建模分子建模

背景情况:

  • 在化学和药物发现中,准确预测pH依赖的分子性质至关重要.
  • 现有的计算方法需要验证,以预测柔性分子的pKa值.

研究的目的:

  • 验证一套全面的量子力学工作流程,用于预测pH依赖性质.
  • 评估各种计算组件的性能,包括采样,溶剂模型,基础集和密度函数.

主要方法:

  • 测试了3076个不同的工作流程,结合了不同的构造采样协议,连续溶剂模型,原子轨道基础集和密度函数近似 (DFAs).
  • 包括几何优化,热效应和实证校正方案.
  • 与SAMPL7挑战中的20种N-乙硫胺的实验pKa数据对比的基准预测.

主要成果:

  • 使用标准密度函数,三倍ζ基础集和线性实证校正的工作流产生了pKa的0.6-1.2日志单位的根平均平方偏差 (RMSD).
  • 确定了用于pKa预测的计算方法的可靠组合.

结论:

  • 这项研究为预测柔性分子的pH依赖性质提供了经过验证的框架.
  • 推进开发可靠的,基于物理的,黑子预测工具,用于分子性质.