Atomistic computer simulations for thermodynamic properties of carbon dioxide at low temperatures

Tatyana Kuznetsova; Bjorn Kvamme

首页> 外文期刊>Energy Conversion & Management >Atomistic computer simulations for thermodynamic properties of carbon dioxide at low temperatures

【24h】

Atomistic computer simulations for thermodynamic properties of carbon dioxide at low temperatures

机译：低温下二氧化碳热力学性质的原子计算机模拟

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

Investigation into the volumetric and energetic properties of two atomistic models mimicking carbon dioxide geometry and quadrupole moment covered the liquid -vapor coexistence curve. Thermodynamic integration over a polynomial path was used to calculate free energy. Computational results showed that the model using GROMOS Lennard-Jones parameters was unsuitable for bulk or interface CO_2 simula- tions. On the other hand, the model with potential fitted to reproduce only the correct density-pressure relationship in the supercritical region proved to yield the correct enthalpy of vaporization and free energy of liquid CO_2 in the low temperature region.

机译：对两个模拟二氧化碳几何形状和四极矩的原子模型的体积和能量性质的研究涵盖了液-汽共存曲线。使用多项式路径上的热力学积分来计算自由能。计算结果表明，使用GROMOS Lennard-Jones参数的模型不适用于本体或界面CO_2模拟。另一方面，具有潜力的模型仅能在超临界区域重现正确的密度-压力关系，事实证明该模型在低温区域产生了正确的汽化焓和液态CO_2的自由能。

著录项

来源
《Energy Conversion & Management》 |2002年第18期|p.2601-2623|共23页
作者
Tatyana Kuznetsova; Bjorn Kvamme;
展开▼
作者单位

展开▼
收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);
原文格式 PDF
正文语种 eng
中图分类能源与动力工程;
关键词
Carbon dioxide sequestration; Atomistic model; Free energy; Thermodynamic integration;

机译：二氧化碳固存;原子模型;自由能;热力学积分;

相似文献

外文文献
中文文献
专利

1. Viability of Atomistic Potentials for Thermodynamic Properties of Carbon Dioxide at Low Temperatures [J] . Tatyana Kuznetsova, Bjorn Kvamme Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological . 2001,第15期

机译：低温下二氧化碳热力学性质的原子势的可行性
2. Microscopic and Thermodynamic Properties of the HFA134a-Water Interface:Atomistic Computer Simulations and Tensiometry under Pressure [J] . Robson P.S.Peguin, Parthiban Selvam, Sandro R.P.da Rocha Langmuir: The ACS Journal of Surfaces and Colloids . 2006,第21期

机译：HFA134a-水界面的微观和热力学性质：压力下的原子计算机模拟和张力测定
3. Investigation on high temperature fracture properties of amorphous silicon dioxide by large-scale atomistic simulations [J] . Ningbo Liao, Wei Xue, Hongming Zhou, Journal of materials science . 2013,第5期

机译：大规模原子模拟研究非晶态二氧化硅的高温断裂性能
4. Structural,Thermodynamic and Dynamic Properties of Surfaces and Thin Films of Polymer Melts from Atomistic Molecular Dynamics Simulations [C] . Jaeeon Chang, Jie Han, Richard L.Jaffe, American Chemical Society Division of Polymeric Materials:Science and Engineering Meeting . 2001

机译：原子分子动力学模拟的聚合物熔体表面和薄膜的结构，热力学和动态性质
5. Computing thermodynamic and transport properties of room temperature ionic liquids and molten salts from atomistic simulations. [D] . Jayaraman, Saivenkataraman. 2010

机译：通过原子模拟计算室温离子液体和熔融盐的热力学和传输性质。
6. Fully Compressible Low-Mach Number Simulations of Carbon-dioxide at Supercritical Pressures and Trans-critical Temperatures [O] . Uttiya Sengupta, Hassan Nemati, Bendiks J. Boersma, -1

机译：超临界压力和跨临界温度下二氧化碳的完全可压缩低马赫数模拟
7. Fully Compressible Low-Mach Number Simulations of Carbon-dioxide at Supercritical Pressures and Trans-critical Temperatures [O] . Sengupta, U., Nemati, H., Boersma, B.J., 2017

机译：超临界压力和跨临界温度下二氧化碳的完全可压缩低马赫数模拟
8. GASP-A COMPUTER CODE FOR CALCULATING THE THERMODYNAMIC AND TRANSPORT PROPERTIES FOR TEN FLUIDS: PARAHYDROGEN HELIUM, NEON, METHANE, NITROGEN, CARBON MONOXIDE, OXYGEN, FLUORINE, ARGON, AND CARBON DIOXIDE [R] . Robert C. Hendricks, Anne K. Baron, Ildiko C. Peller 1975

机译：Gasp-a计算机代码，用于计算十种流体的热力学和输送性质：钯，氦，氖，甲烷，氮，一氧化碳，氧，氟，氩和二氧化碳

Atomistic computer simulations for thermodynamic properties of carbon dioxide at low temperatures

摘要

著录项

相似文献

相关主题

期刊订阅