金属纳米颗粒的熔化熵和焓：尺寸和形状的影响

IF 2.6 4区材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Nanoparticle Research Pub Date : 2025-07-21 DOI:10.1007/s11051-025-06402-2

Nguyen Van Phuoc, Nguyen Trong Tam, Ho Khac Hieu

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引用次数: 0

摘要

本文利用键能框架对金属纳米颗粒的熔化熵和焓的大小和形状依赖性进行了全面的理论研究。对银（Ag）、铜（Cu）、铟（In）和锡（Sn）纳米颗粒进行了数值计算，纳米颗粒长度可达50纳米，形状各异。我们的理论预测通过与报道的实验数据、分子模拟和先前的理论计算进行比较来验证。研究结果表明，当纳米颗粒直径小于10 nm时，熔化熵和焓随粒径的增大而急剧上升。在此范围之外，熔化熵和焓趋向于向块体材料的熵和焓收敛，突出了表面效应在金属纳米颗粒热力学性质中的重要作用。尺寸对纳米颗粒熔化焓和熵的影响比形状的影响更大。

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Melting entropy and enthalpy of metallic nanoparticles: size and shape effects

This work provides a comprehensive theoretical study on the size and shape dependence of melting entropy and enthalpy for metallic nanoparticles by utilizing the bond energy framework. Numerical computations have been carried out for silver (Ag), copper (Cu), indium (In), and tin (Sn) nanoparticles up to 50 nm with various shapes. Our theoretical predictions are validated by comparing with reported experimental data, molecular simulations, and previous theoretical calculations. Our findings reveal that both melting entropy and enthalpy rise sharply with size when the nanoparticle diameter is smaller than 10 nm. Beyond this range, melting entropy and enthalpy tend to converge toward those of bulk material, highlighting the significant role of surface effects in the thermodynamic properties of metallic nanoparticles. The size presents a stronger influence than shape on nanoparticle melting enthalpy and entropy.

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来源期刊

Journal of Nanoparticle Research 工程技术-材料科学：综合

CiteScore

4.40

自引率

4.00%

发文量

198

审稿时长

3.9 months

期刊介绍： The objective of the Journal of Nanoparticle Research is to disseminate knowledge of the physical, chemical and biological phenomena and processes in structures that have at least one lengthscale ranging from molecular to approximately 100 nm (or submicron in some situations), and exhibit improved and novel properties that are a direct result of their small size. Nanoparticle research is a key component of nanoscience, nanoengineering and nanotechnology. The focus of the Journal is on the specific concepts, properties, phenomena, and processes related to particles, tubes, layers, macromolecules, clusters and other finite structures of the nanoscale size range. Synthesis, assembly, transport, reactivity, and stability of such structures are considered. Development of in-situ and ex-situ instrumentation for characterization of nanoparticles and their interfaces should be based on new principles for probing properties and phenomena not well understood at the nanometer scale. Modeling and simulation may include atom-based quantum mechanics; molecular dynamics; single-particle, multi-body and continuum based models; fractals; other methods suitable for modeling particle synthesis, assembling and interaction processes. Realization and application of systems, structures and devices with novel functions obtained via precursor nanoparticles is emphasized. Approaches may include gas-, liquid-, solid-, and vacuum-based processes, size reduction, chemical- and bio-self assembly. Contributions include utilization of nanoparticle systems for enhancing a phenomenon or process and particle assembling into hierarchical structures, as well as formulation and the administration of drugs. Synergistic approaches originating from different disciplines and technologies, and interaction between the research providers and users in this field, are encouraged.