How many water molecules are needed to solvate one?

Rognoni, Alessandro; Conte, Riccardo; Ceotto, Michele

doi:10.1039/d0sc05785a

Cited by 53 publications

(50 citation statements)

References 44 publications

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“…It is noted that previous studies ( Rognoni et al, 2021 ) show the vibrational modes of liquid water is highly nonlocal. While there are certainly nonlocal NQE existing in aqueous systems, such result is not necessarily contradictory to our findings in this work.…”

Section: Resultsmentioning

confidence: 89%

Learning the Quantum Centroid Force Correction in Molecular Systems: A Localized Approach

2022

Front. Mol. Biosci.

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Molecular mechanics (MM) is a powerful tool to study the properties of molecular systems in the fields of biology and materials science. With the development of ab initio force field and the application of ab initio potential energy surface, the nuclear quantum effect (NQE) is becoming increasingly important for the robustness of the simulation. However, the state-of-the-art path-integral molecular dynamics simulation, which incorporates NQE in MM, is still too expensive to conduct for most biological and material systems. In this work, we analyze the locality of NQE, using both analytical and numerical approaches, and conclude that NQE is an extremely localized phenomenon in nonreactive molecular systems. Therefore, we can use localized machine learning (ML) models to predict quantum force corrections both accurately and efficiently. Using liquid water as example, we show that the ML facilitated centroid MD can reproduce the NQEs in both the thermodynamical and the dynamical properties, with a minimal increase in computational time compared to classical molecular dynamics. This simple approach thus largely decreases the computational cost of quantum simulations, making it really accessible to the studies of large-scale molecular systems.

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Section: Resultsmentioning

confidence: 89%

Learning the Quantum Centroid Force Correction in Molecular Systems: A Localized Approach

2022

Front. Mol. Biosci.

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“…The water cluster is 20 Å × 10 Å × 5 Å with 33 water molecules to ensure the simulated density of 1 g/cm 3 . Recently, the researchers found that the minimal structure for proper solvation is made of 21 water molecules [29]. It is well known that almost 99% of the elements in seawater solutes are sodium (Na) and chloride (Cl).…”

Section: Methodsmentioning

confidence: 99%

First Principle Study of Salinity Measurement by 2D Material

Jiang

Jia

et al. 2021

Journal of Nanomaterials

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By using first principle calculations, a simple model of salinity sensor based on graphene electrode is constructed and its electron transport property is systematically investigated. It is found that all saltwater clusters at different salinity exhibit an obvious increase of the current while the saltwater to be detected is passing through the device. Moreover, only changing one Na atom acted as the conductive medium, and the electron transport behaviors could be clearly distinguished among the saltwater by negative differential resistance phenomenon, which demonstrates that the graphene-based salinity sensor could be capable of distinguishing saltwater at different salinity efficiently and accurately. This study provides a new path for the creation of the novel salinity sensor by graphene and other 2D material electrode.

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“…This occurs, for example, in reactions involving proton transfer [6][7][8] or showing significant isotope effects [9][10][11][12][13][14] . The spectroscopy of ice and water is also affected by NQEs [15][16][17] . On a different scene, the rapid developments in the area of quantum computers motivate accurate simulations, for example, of coherence effects in qbits and of the influence of the environment on quantum components.…”

Section: Introductionmentioning

confidence: 99%

Anharmonic spectral features via trajectory-based quantum dynamics: A perturbative analysis of the interplay between dynamics and sampling

Plé

Huppert

Finocchi

et al. 2021

The Journal of Chemical Physics

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The performance of different approximate algorithms for computing anharmonic features in vibrational spectra is analysed and compared on model and more realistic systems that present relevant nuclear quantum effects. The methods considered combine approximate sampling of the quantum thermal distribution with classical time propagation and include Matsubara dynamics, path integral dynamics approaches, linearized initial value representation and the recently introduced adaptive quantum thermal bath. A perturbative analysis of these different methods enables to account for the observed numerical performance on prototypes for overtones and combination bands and to draw qualitatively correct trends for the numerical results obtained for Fermi resonances. Our results prove that the unequal performances of these approaches often derive from the method employed to sample initial conditions and not, as usually assumed, from the lack of coherence in the time propagation. Furthermore, as confirmed by the analysis reported in J. Chem. Phys. 130, 194510 (2021), we demonstrate, both via the perturbative approach and numerically, that path integral dynamics methods fail to reproduce the intensities of these anharmonic features and follow purely classical trends with respect to their temperature behaviour. Finally, the remarkably accurate performance of the adaptive quantum thermal bath approach is documented and motivated.

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How many water molecules are needed to solvate one?

Abstract: How quantum spectroscopic simulations can explain water solvation by comparison with experimental spectra.

Cited by 53 publications

References 44 publications

Learning the Quantum Centroid Force Correction in Molecular Systems: A Localized Approach

Learning the Quantum Centroid Force Correction in Molecular Systems: A Localized Approach

First Principle Study of Salinity Measurement by 2D Material

Anharmonic spectral features via trajectory-based quantum dynamics: A perturbative analysis of the interplay between dynamics and sampling

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