1. highlights 格式要求

1. ELSEVIER 要求

Highlights are three to five (three to four for Cell Press articles) bullet points that help increase the discoverability of your article via search engines. These bullet points should capture the novel results of your research as well as new methods that were used during the study (if any). Think of them as the "elevator pitch" of your article. Please include terms that you know your readers will be looking for online. Don't try to capture all ideas, concepts or conclusions as highlights are meant to be short: 85 characters or fewer, including spaces.

Highlights offer your paper a considerable advantage in the online world, as they ensure that search engines pick up your article and match it to the right audience. (Nowadays, machines read your work just as often as humans do!). Highlights have been proven to widen the reach of your work and help to ensure that your article is brought to the attention of interested colleagues, both inside and outside your usual research community. Apart from a wider distribution of your research, we hope that this will also lead to new collaborations and help accelerate the pace of science.

这一段的意思是，研究亮点是三到五个（Cell Press 文章为三到四个）简要陈述，有助于通过搜索引擎提高文章的可发现性。这些要点应该捕捉到你研究的新颖结果以及研究中使用的新方法（如果有的话）。将它们看作文章的“电梯推介”，请包含你知道读者在网上可能搜索的术语。不要试图涵盖所有的想法、概念或结论，因为亮点应该简短：包括空格在内不超过 85 个字符。

在在线世界中，亮点为你的论文提供了相当大的优势，因为它们确保搜索引擎能够捕捉到你的文章并将其匹配到正确的受众。现在，机器阅读你的作品的频率与人类几乎相同！亮点已被证明可以扩大你的研究影响力，并有助于确保你的文章引起感兴趣的同行的注意，无论是在你通常的研究社区内还是外部。除了研究更广泛的传播之外，我们希望这也能促成新的合作，加速科学的进展。

2. 分子液体要求

Highlights are optional yet highly encouraged for this journal, as they increase the discoverability of your article via search engines. They consist of a short collection of bullet points that capture the novel results of your research as well as new methods that were used during the study (if any). Highlights should be submitted in a separate editable file in the online submission system. Please use 'Highlights' in the file name and include 3 to 5 bullet points (maximum 125 characters including spaces, or 20 words per bullet point). See https://www.elsevier.com/highlights for examples.

摘要是该期刊可选但强烈鼓励的，因为它们可以通过搜索引擎提高文章的可发现性。摘要包括一组简短的要点，概括了你的研究的新颖结果以及研究中使用的新方法（如果有的话）。摘要应该以一个单独的可编辑文件提交到在线投稿系统中。请在文件名中使用“Highlights”，并包含 3 到 5 个要点（每个要点最多 125 个字符，包括空格，或每个要点最多 20 个字）。有关示例，请参阅 https://www.elsevier.com/highlights。

2. 示例

1. Partition model for trace elements between liquid metal and silicate melts involving the interfacial transition structure: An exploratory two-phase first-principles molecular dynamics study

• https://doi.org/10.1016/j.molliq.2022.120048

• An exploratory two-phase first-principles molecular dynamics was used to study the partitioning of coexisting melts.

• A partition model for trace elements between metal–silicate melts involving interfacial transition structure is developed.

• The distribution depends strongly on the local coordination structure of impurity element in the two phases.

• The strategy for quantifying the contribution of trace elements at the interface to distribution ratio is proposed.

2. Comparison of desulfurization mechanism in liquid CaO-SiO2 and MnO-SiO2: An ab initio molecular dynamics simulation

• https://www.sciencedirect.com/science/article/pii/S0925838821044182

• AIMD method is used to calculate structure and charge information of the liquid slag.

• The stable state and environmental information of sulfur in liquid silicate is obtained.

• The desulfurization mechanism of the two systems was elucidated based on charge analysis.

3. Structural characteristics of liquid iron with various carbon contents based on atomic simulation

• https://doi.org/10.1016/j.molliq.2021.116957

• The EAM potential is suitable for characterizing the microstructure of liquid Fe-C alloy, while MEAM is not.

• EAM potential could accurately predict the melting point of liquid Fe-C alloy.

• Increased carbon content helps to increase the complexity of the liquid Fe-C alloy microstructure.

• The transformation of Fe4C units to cementite promotes viscosity increase.

4. First-principles study on microstructure of CaO-Al2O3-B2O3 slag

• https://doi.org/10.1016/j.molliq.2022.120738

• With the increase of C/A, the proportion of Of and Onb increased, and the proportion of Ob and Ot decreased.

• Ca and O existed in the form of ionic bond, and B and Al connected with O formed charge-transfer bond.

• From the Bader charge, the oxygen ion charge from low to high was Onb < Ob < Ot.

5. Effect of alkaline oxides on aluminate slag structure by first principles calculation

• https://doi.org/10.1016/j.molliq.2023.123088

• With alkaline oxides adding, the proportion of CN for Al were AC > MAC > LAC > BAC > NAC.

• The depolymerization ability of alkaline cations was ranked as NAC > BAC > MAC > LAC.

• The charge compensation ability of alkaline cations was ranked as Na+ > Li+ > Ba2+ > Mg2+.

• A small number of electrons were localized between O atoms, which surrounded Al to form a closed structure.

6. The FLiNaK-CeF3 molten mixture: A comprehensive structure examination by means of ab initio molecular dynamics

• https://doi.org/10.1016/j.molliq.2022.119400

• The FLiNaK-CeF3 melt was simulated within ab initio molecular dynamics.

• Cerium is surrounded by 7 (57% of cases), 8 (28%) or 6 (11%) fluorines.

• The mean lifetime of Ce-F pairs is 4.3 picoseconds.

• The melt does not contain long-lived complex ions.

7. Ab-initio simulation studies of chromium solvation in molten fluoride salts

• https://doi.org/10.1016/j.molliq.2021.116351

• Ab-initio molecular dynamics studies of 2KF-NaF, 2LiF–BeF2, 3LiF-AlF3 structure.

• Ab-initio molecular dynamics used to study solvation of Cr0, Cr2+, Cr3+.

• Cr is solvated dissociated F- and within oligomer structures linked by bridging F-.

• Observed direct bonding between neutral Cr and specific solvent cations.

• Dissociated F- concentration likely too simple a metric for assessing Cr solvation.

8. Ab-Initio molecular dynamics simulations of binary NaCl-ThCl4 and ternary NaCl-ThCl4-UCl3 molten salts

• https://doi.org/10.1016/j.molliq.2023.122347

• NaCl-ThCl4 and NaCl-ThCl4-UCl3 molten salts are studied using ab-initio molecular dynamic simulations (AIMD)

• The mixing energy of NaCl-ThCl4 exhibits a minimum around the composition at ∼ 30% of ThCl4, regardless of the temperature.

• The density and heat capacity heatmaps of NaCl-ThCl4-UCl3 are obtained for the first time.

• The excess density and the mixing energy of NaCl-ThCl4-UCl3 are fitted using the Redlich-Kister expansion.

• The thermophysical properties are correlated to the coordination chemistry of the salts.

9. Ab initio molecular dynamics assessment of thermodynamic and transport properties in (K,Li)Cl and (K, Na)Cl molten salt mixtures

• https://doi.org/10.1016/j.molliq.2020.115262

• Ab initio molecular dynamics simulations of systems of 512 atoms were carried out.

• The charges of ions depend on the temperature and the molten salt composition.

• The electrical conductivity shows considerable deviations from additivity.

• The mixing in molten salt mixtures is mainly driven by entropy.

10. Actinides in complex reactive media: A combined ab initio molecular dynamics and machine learning analytics study of transuranic ions in molten salts

• https://doi.org/10.1016/j.molliq.2022.120115

• Ab initio molecular dynamics simulations of five actinide ions in two molten salts were carried out.

• The number of f electrons clearly affects the electronic properties of actinides.

• However, the number of f electrons does not really impact the local structure of actinides.

• Machine learned classification models can distinguish atomic environments of actinides.