Jove
Visualize
联系我们
JoVE
x logofacebook logolinkedin logoyoutube logo
关于 JoVE
概览领导团队博客JoVE 帮助中心
作者
出版流程编辑委员会范围与政策同行评审常见问题投稿
图书馆员
用户评价订阅访问资源图书馆顾问委员会常见问题
研究
JoVE JournalMethods CollectionsJoVE Encyclopedia of Experiments存档
教育
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab Manual教师资源中心教师网站
使用条款与条件
隐私政策
政策

相关概念视频

Response Surface Methodology01:16

Response Surface Methodology

191
Response Surface Methodology (RSM) is a collection of statistical and mathematical techniques used to develop, improve, and optimize processes. It is particularly valuable when many input variables or factors potentially influence a response variable.
The process of RSM involves several key steps:
191
Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

85
Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
85
Predicting Reaction Outcomes02:24

Predicting Reaction Outcomes

8.5K
Kinetics describes the rate and path by which a reaction occurs. In contrast, thermodynamics deals with state functions and describes the properties, behavior, and components of a system. It is not concerned with the path taken by the process and cannot address the rate at which a reaction occurs. Although it does provide information about what can happen during a reaction process, it does not describe the detailed steps of what appears on an atomic or a molecular level. On the other hand,...
8.5K
Measuring Reaction Rates03:09

Measuring Reaction Rates

25.4K
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...
25.4K
One-Compartment Open Model: Wagner-Nelson and Loo Riegelman Method for ka Estimation01:24

One-Compartment Open Model: Wagner-Nelson and Loo Riegelman Method for ka Estimation

589
This lesson introduces two critical methods in pharmacokinetics, the Wagner-Nelson and Loo-Riegelman methods, used for estimating the absorption rate constant (ka) for drugs administered via non-intravenous routes. The Wagner-Nelson method relates ka to the plasma concentration derived from the slope of a semilog percent unabsorbed time plot. However, it is limited to drugs with one-compartment kinetics and can be impacted by factors like gastrointestinal motility or enzymatic degradation.
On...
589
Mechanistic Models: Compartment Models in Individual and Population Analysis01:23

Mechanistic Models: Compartment Models in Individual and Population Analysis

67
Mechanistic models are utilized in individual analysis using single-source data, but imperfections arise due to data collection errors, preventing perfect prediction of observed data. The mathematical equation involves known values (Xi), observed concentrations (Ci), measurement errors (εi), model parameters (ϕj), and the related function (ƒi) for i number of values. Different least-squares metrics quantify differences between predicted and observed values. The ordinary least...
67

您也可能阅读

相关文章

通过共同作者、期刊和引用图与本文相关的文章。

排序
Same author

Efficient Monte Carlo sampling of metastable systems using nonlocal collective variable updates.

The Journal of chemical physics·2026
Same author

Operando photocatalytic cell for time-resolved XAS/GC analysis of gas phase CO<sub>2</sub> photoreduction.

Journal of synchrotron radiation·2025
Same author

Pt nanoparticles breathe and reversibly detach from Al<sub>2</sub>O<sub>3</sub> in hydrogen.

Nature communications·2025
Same author

Unveiling Insights in the Formation Mechanism of Li<sub>3</sub>PS<sub>4</sub>·2THF Solvato-Complex: H<sub>2</sub>S Release and Solvent-Phase Interaction.

Inorganic chemistry·2025
Same author

Classification and Identification of Facet- and Edge-Specific γ-Al<sub>2</sub>O<sub>3</sub> Surface Sites from <sup>1</sup>H/<sup>27</sup>Al NMR Cross-Signatures and DFT Modeling.

Journal of the American Chemical Society·2025
Same author

Meeting the Industrial Challenges of CO<sub>2</sub> Photocatalytic Reduction: Moving From Molybdenum Disulfides to Oxysulfides Based Materials?

ChemSusChem·2024
Same journal

Knowledge Distillation of a Protein Language Model Yields a Foundational Implicit Solvent Model.

Journal of chemical theory and computation·2026
Same journal

Generalizable Protein Folding Pathway Exploration with DA2-GRASP: Extending Beyond Miniproteins.

Journal of chemical theory and computation·2026
Same journal

Improving PCM in Protic Media: Markov State Models for TD-DFT Calculations.

Journal of chemical theory and computation·2026
Same journal

Efficient Coupled-Cluster Python Frameworks for Next-Generation GPUs: A Comparative Study of CuPy and PyTorch on the Hopper and Grace Hopper Architecture.

Journal of chemical theory and computation·2026
Same journal

Extending the MARTINI 3 Coarse-Grained Force Field to Polypeptoids.

Journal of chemical theory and computation·2026
Same journal

Statistical Mechanics of Density- and Temperature-Dependent Potentials: Application to Condensed Phases within GenDPDE.

Journal of chemical theory and computation·2026
查看所有相关文章

相关实验视频

Updated: Jul 28, 2025

Author Spotlight: Optimization of Processing Technology for Tiebangchui with Zanba Based on CRITIC Combined with Box-Behnken Response Surface Method
09:16

Author Spotlight: Optimization of Processing Technology for Tiebangchui with Zanba Based on CRITIC Combined with Box-Behnken Response Surface Method

Published on: May 12, 2023

1.2K

通过自适应多层分割结合机器学习和机器学习计算表面反应率.

Thomas Pigeon1,2,3, Gabriel Stoltz1,2, Manuel Corral-Valero3

  • 1MATHERIALS team-project, Inria Paris, 2 Rue Simone Iff, 75012 Paris, France.

Journal of chemical theory and computation
|June 5, 2023
PubMed
概括
此摘要是机器生成的。

这项研究引入了适应性多层分裂 (AMS) 与ab initio分子动力学来计算催化反应速率. 这种新的方法准确地捕捉了复杂的表面化学,由于热效应,揭示了比传统方法小100倍的速率常数.

更多相关视频

Author Spotlight: Optimization of Airflow Velocities in Battery Cooling Systems for Enhanced Thermal Performance and Reduced Energy Consumption
10:36

Author Spotlight: Optimization of Airflow Velocities in Battery Cooling Systems for Enhanced Thermal Performance and Reduced Energy Consumption

Published on: November 3, 2023

1.6K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.2K

相关实验视频

Last Updated: Jul 28, 2025

Author Spotlight: Optimization of Processing Technology for Tiebangchui with Zanba Based on CRITIC Combined with Box-Behnken Response Surface Method
09:16

Author Spotlight: Optimization of Processing Technology for Tiebangchui with Zanba Based on CRITIC Combined with Box-Behnken Response Surface Method

Published on: May 12, 2023

1.2K
Author Spotlight: Optimization of Airflow Velocities in Battery Cooling Systems for Enhanced Thermal Performance and Reduced Energy Consumption
10:36

Author Spotlight: Optimization of Airflow Velocities in Battery Cooling Systems for Enhanced Thermal Performance and Reduced Energy Consumption

Published on: November 3, 2023

1.6K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.2K

科学领域:

  • 计算化学计算化学
  • 表面科学是一门学科.
  • 化学动力学 化学动力学

背景情况:

  • 计算催化反应速率对于化学应用至关重要,但仍然具有挑战性.
  • 传统的方法往往过于简化了复杂的表面现象和的贡献.

研究的目的:

  • 开发和评估一种结合自适应多层分裂 (AMS) 和初始分子动力学的计算方法,用于准确的催化速率常数计算.
  • 调查反应坐标和效应在表面催化中的作用.

主要方法:

  • 采用了适应式多级分割 (AMS),一种罕见事件采样技术.
  • 集成的AMS与初始分子动力学和密度函数理论 (DFT) 计算.
  • 探索了各种反应坐标识别方法,包括支向量机和路径集体变量.
  • 作为一个案例研究,研究了水分子在γ-表面上的吸附和解离.

主要成果:

  • 该AMS方法成功计算了表面催化事件的速率常数和过渡机制.
  • 确定了有助于速率常数的显著热效应.
  • 计算的速率常数比静态方法 (Eyring-Polanyi方程) 的数量小两倍.

结论:

  • AMS和ab initio分子动力学的结合为计算催化速率常数提供了更准确的方法.
  • 这种方法对于理解复杂的表面反应而言至关重要,在复杂的表面反应中,热因素是重要的.
  • 这些发现为材料催化和表面化学提供了更好的洞察力.