精密计量中流体特性的从头计算

IF 4.4 2区 工程技术 Q2 CHEMISTRY, MULTIDISCIPLINARY
Giovanni Garberoglio, Christof Gaiser, Roberto M. Gavioso, Allan H. Harvey, Robert Hellmann, Bogumił Jeziorski, Karsten Meier, Michael R. Moldover, Laurent Pitre, Krzysztof Szalewicz, Robin Underwood
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引用次数: 4

摘要

回顾了从头计算和计量学之间相互作用的最新进展,特别强调了用于温度和压力测量的气体技术。大约从2010年开始,几个热物理量——特别是维里系数和输运系数——可以从第一性原理计算出来,而不需要不受控制的近似和严格传播的不确定性。在氦的情况下,计算结果的精度超过了最好的实验数据至少一个数量级,适合用于初级计量。从头算维里和输运系数的可用性有助于最近的SI温度定义,通过促进波尔兹曼常数的测量以前所未有的精度。目前,他们能够使用声学气体测温,介电常数气体测温和折射率气体测温,开发2.5 - 552k范围内的热力学温度和压力高达7mpa的主要标准。这些方法将被审查,突出第一性原理数据对其准确性的影响。电子结构计算的最新进展使原子(特别是氦)的多体相互作用势和极化率的高度精确解决方案成为可能,将与随后的计算方法一起描述,这些方法通常基于量子统计力学及其路径积分公式,提供热物理性质及其不确定性。简要讨论了分子系统的类似方法及其应用。评估了当前的局限性和预期的未来研究方向。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Ab Initio Calculation of Fluid Properties for Precision Metrology
Recent advances regarding the interplay between ab initio calculations and metrology are reviewed, with particular emphasis on gas-based techniques used for temperature and pressure measurements. Since roughly 2010, several thermophysical quantities – in particular, virial and transport coefficients – can be computed from first principles without uncontrolled approximations and with rigorously propagated uncertainties. In the case of helium, computational results have accuracies that exceed the best experimental data by at least one order of magnitude and are suitable to be used in primary metrology. The availability of ab initio virial and transport coefficients contributed to the recent SI definition of temperature by facilitating measurements of the Boltzmann constant with unprecedented accuracy. Presently, they enable the development of primary standards of thermodynamic temperature in the range 2.5–552 K and pressure up to 7 MPa using acoustic gas thermometry, dielectric constant gas thermometry, and refractive index gas thermometry. These approaches will be reviewed, highlighting the effect of first-principles data on their accuracy. The recent advances in electronic structure calculations that enabled highly accurate solutions for the many-body interaction potentials and polarizabilities of atoms – particularly helium – will be described, together with the subsequent computational methods, most often based on quantum statistical mechanics and its path-integral formulation, that provide thermophysical properties and their uncertainties. Similar approaches for molecular systems, and their applications, are briefly discussed. Current limitations and expected future lines of research are assessed.
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来源期刊
CiteScore
6.90
自引率
11.60%
发文量
14
审稿时长
>12 weeks
期刊介绍: The Journal of Physical and Chemical Reference Data (JPCRD) is published by AIP Publishing for the U.S. Department of Commerce National Institute of Standards and Technology (NIST). The journal provides critically evaluated physical and chemical property data, fully documented as to the original sources and the criteria used for evaluation, preferably with uncertainty analysis. Critical reviews may also be included if they document a reference database, review the data situation in a field, review reference-quality measurement techniques, or review data evaluation methods.
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