Heat capacity of water: A signature of nuclear quantum effects

Vega, Carlos; Conde, M. M.; McBride, Carl; Abascal, J. L. F.; Noya, Eva G.; Ramı́rez, Rafael; Sesé, Luis M.

doi:10.1063/1.3298879

Cited by 100 publications

(75 citation statements)

References 21 publications

(6 reference statements)

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“…Thus a defining feature of LBG theory is that f can be determined self-consistently from the MD trajectory For strongly coupled system such as liquids, there are quantifiable differences in the zero-point energy motions, enthalpy and heat capacity of the system described quantum-mechanically (with discrete energy states) and classically (with a continuum of states), where the quantum description being closer to the experimental reality. These quantum effects are especially important in accurately describing the physics of water 7 , even at room temperature where one would expect the effect to by minimal 8 . In lieu of performing prohibitive quantum dynamics, one can approximate the quantum effects from classical trajectories by Feyman-Hibbs 9 path integral techniques 10 .…”

Section: Aiii Liquids: 2pt Methods For Condensed Phase Systemsmentioning

confidence: 99%

Role of Specific Cations and Water Entropy on the Stability of Branched DNA Motif Structures

et al. 2012

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Section: Aiii Liquids: 2pt Methods For Condensed Phase Systemsmentioning

confidence: 99%

Role of Specific Cations and Water Entropy on the Stability of Branched DNA Motif Structures

et al. 2012

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“…Solid water QNE are unquestionably important for understanding the physical properties of ice. Due to the small moment of inertia of the H 2 O molecule and relatively low strength of the intermolecular hydrogen bonds, QNE persist in ice up to temperatures of ∼ 100 K (Gai, Schenter, and Garrett, 1996a;Ceriotti, Bussi, and Parrinello, 2009;Vega et al, 2010;Moreira and de Koning, 2015). Numerous examples of these effects can be found in the literature.…”

Section: Molecular Crystalsmentioning

confidence: 99%

Simulation and understanding of atomic and molecular quantum crystals

2017

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Quantum crystals abound in the whole range of solid-state species. Below a certain threshold temperature the physical behavior of rare gases ( 4 He and Ne), molecular solids (H 2 and CH 4 ), and some ionic (LiH), covalent (graphite), and metallic (Li) crystals can be only explained in terms of quantum nuclear effects (QNE). A detailed comprehension of the nature of quantum solids is critical for achieving progress in a number of fundamental and applied scientific fields like, for instance, planetary sciences, hydrogen storage, nuclear energy, quantum computing, and nanoelectronics. This review describes the current physical understanding of quantum crystals formed by atoms and small molecules, as well as the wide palette of simulation techniques that are used to investigate them. Relevant aspects in these materials such as phase transformations, structural properties, elasticity, crystalline defects and the effects of reduced dimensionality, are discussed thoroughly. An introduction to quantum Monte Carlo techniques, which in the present context are the simulation methods of choice, and other quantum simulation approaches (e. g., path-integral molecular dynamics and quantum thermal baths) is provided. The overarching objective of this article is twofold. First, to clarify in which crystals and physical situations the disregard of QNE may incur in important bias and erroneous interpretations. And second, to promote the study and appreciation of QNE, a topic that traditionally has been treated in the context of condensed matter physics, within the broad and interdisciplinary areas of materials science.

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“…Later versions of the TIP4P potential, such as the socalled TIP4PQ/2005 model, have been used to investigate the influence of nuclear quantum delocalization on several ice phases. Path-integral simulations with this effective potential were found to reproduce well a number of physical properties of ice polymorphs, such as density, structure, heat capacity, and relative stability 166,179 . The TIP4PQ/2005 model was proposed in order to correct some deviations of the properties predicted by earlier TIP4P-type potentials with respect to experimental values.…”

Section: B Icementioning

confidence: 99%

Path-integral simulation of solids

Herrero

Ramı́rez

2014

J. Phys.: Condens. Matter

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The path-integral formulation of the statistical mechanics of quantum many-body systems is described, with the purpose of introducing practical techniques for the simulation of solids. Monte Carlo and molecular dynamics methods for distinguishable quantum particles are presented, with particular attention to the isothermal-isobaric ensemble. Applications of these computational techniques to different types of solids are reviewed, including noble-gas solids (helium and heavier elements), group-IV materials (diamond and elemental semiconductors), and molecular solids (with emphasis on hydrogen and ice). Structural, vibrational, and thermodynamic properties of these materials are discussed. Applications also include point defects in solids (structure and diffusion), as well as nuclear quantum effects in solid surfaces and adsorbates. Different phenomena are discussed, as solid-to-solid and orientational phase transitions, rates of quantum processes, classical-to-quantum crossover, and various finite-temperature anharmonic effects (thermal expansion, isotopic effects, electron-phonon interactions). Nuclear quantum effects are most remarkable in the presence of light atoms, so that especial emphasis is laid on solids containing hydrogen as a constituent element or as an impurity.

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Heat capacity of water: A signature of nuclear quantum effects

Cited by 100 publications

References 21 publications

Role of Specific Cations and Water Entropy on the Stability of Branched DNA Motif Structures

Role of Specific Cations and Water Entropy on the Stability of Branched DNA Motif Structures

Simulation and understanding of atomic and molecular quantum crystals

Path-integral simulation of solids

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