相关实验视频
Updated: May 30, 2025

10:00
Hydrogen Production and Utilization in a Membrane Reactor
Published on: March 10, 2023
2.3K
精确的脱酶度数据集用于液态有机载体
Hassan Harb1, Sarah N Elliott2, Logan Ward3
1Materials Science Division, Argonne National Laboratory, Lemont, IL, 60439, USA.
Scientific data
|January 29, 2025
概括
这项研究将QM9数据集扩展到9,841个分子的G4MP2度,并引入QM9-LOHC,这是一个由10,373个反应组成的数据集,用于液态有机载体 (LOHC) 开发.
科学领域:
- 计算化学是一种计算化学.
- 材料科学是一种材料科学.
- 化学工程是化学工程的组成部分.
背景情况:
- QM9数据集是分子性质预测的基础资源.
- 开发高效的存材料对于清洁能源技术至关重要.
- 液态有机载体 (LOHC) 为的储存和运输提供了一个有希望的途径.
研究的目的:
- 扩展QM9数据集以准确的G4MP2热量,用于更大的一组分子.
- 创建一个专门的数据集 (QM9-LOHC) 以评估基于 (脱) 反应的液态有机载体 (LOHC).
- 支持设计和优化满足能源部对储能容量的标准的新型LOHC系统.
主要方法:
- 计算9,841个分子的G4MP2度,其中最多有9个重原子.
- 生成QM9-LOHC数据集,包括10,373个 (脱) 反应.
- 专注于不同度水平的反应,以评估LOHC的性能.
主要成果:
- 扩展QM9数据库以高准确度的热化学数据.
- 介绍QM9-LOHC数据集,其中包括与储能能力相关的反应.
- 该数据集促进了对电化学LOHC,金属LOHC和LOHC混合物的探索.
结论:
- 扩展的QM9和新的QM9-LOHC数据集为推进储存技术提供了宝贵的资源.
- 这些数据集使得高可靠性数据驱动的分子发现和LOHC系统的优化.
- 这项工作支持开发用于高效利用的传统和创新的LOHC解决方案.
相关概念视频
Standard Enthalpy of Formation
41.0K
Enthalpy changes are typically tabulated for reactions in which both the reactants and products are at the same conditions. A standard state is a commonly accepted set of conditions used as a reference point for the determination of properties under other different conditions. For chemists, the IUPAC standard state refers to materials under a pressure of 1 bar and solutions at 1 M and does not specify a temperature. Many thermochemical tables list values with a standard state of 1 atm. Because...
41.0K
Stability of Conjugated Dienes
3.2K
Introduction
A comparison of the enthalpies of hydrogenation of dienes reveals that conjugated dienes release less heat on hydrogenation, rendering them more stable than their nonconjugated analogs.
A comparison of the enthalpies of hydrogenation of dienes reveals that conjugated dienes release less heat on hydrogenation, rendering them more stable than their nonconjugated analogs.
3.2K
Hess's Law
44.4K
There are two ways to determine the amount of heat involved in a chemical change: measure it experimentally, or calculate it from other experimentally determined enthalpy changes. Some reactions are difficult, if not impossible, to investigate and make accurate measurements for experimentally. And even when a reaction is not hard to perform or measure, it is convenient to be able to determine the heat involved in a reaction without having to perform an experiment.
44.4K
Reduction of Alkenes: Catalytic Hydrogenation
11.8K
Alkenes undergo reduction by the addition of molecular hydrogen to give alkanes. Because the process generally occurs in the presence of a transition-metal catalyst, the reaction is called catalytic hydrogenation.
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the...
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the...
11.8K
Enthalpy
34.7K
Chemists ordinarily use a property known as enthalpy (H) to describe the thermodynamics of chemical and physical processes. Enthalpy is defined as the sum of a system’s internal energy (E) and the mathematical product of its pressure (P) and volume (V):
34.7K
Enthalpies of Reaction
31.4K
Hess’s law can be used to determine the enthalpy change of any reaction if the corresponding enthalpies of formation of the reactants and products are available. The main reaction may be divided into stepwise reactions : (i) decompositions of the reactants into their component elements, for which the enthalpy changes are proportional to the negative of the enthalpies of formation of the reactants, −ΔHf°(reactants), followed by (ii) re-combinations of the elements (obtained...
31.4K

