Observation of the Low‐Frequency Spectrum of the Water Dimer as a Sensitive Test of the Water Dimer Potential and Dipole Moment Surfaces

Schwan, Raffael; Qu, Chen; Mani, Devendra; Pal, Nitish; Meer, Lex van der; Redlich, Britta; Leforestier, Claude; Bowman, Joel M.; Schwaab, Gerhard; Havenith, Martina

doi:10.1002/anie.201906048

Cited by 30 publications

(32 citation statements)

References 57 publications

(263 reference statements)

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“…[50] Dimers, trimers, and clusters of water molecules are also present in the vapor over liquid water (Figure 1d). [60][61][62] Proton transfer also occurs in hydrogen-bonded water bridges in the gas phase ( Figure 1c). These processes will also occur in the moisture cloud accompanying exhalation of a human breath as breath contains a range of water clusters as well as dimers and trimers of the H 2 O molecule.…”

Section: Basic Physics Of Water and Water-solid Interactionmentioning

confidence: 99%

Moisture‐Enabled Electricity Generation: From Physics and Materials to Self‐Powered Applications

et al. 2020

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Ongoing efforts to develop this energy have led to the creation of a variety of novel technologies based on photovoltaic, [12,13] piezoelectric, [14,15] triboelectric, [16,17] and thermoelectric principles. [18,19] Devices based on these technologies are readily incorporated into self-powered, battery-free electronic systems. This also acts to eliminate the harm to the environment caused by the use of conventional batteries. [20,21] As recyclable resource, water is not only indispensable to life but also constitutes the largest energy carrier on Earth (Figure 1a). As 71% of the Earth's surface is covered by water and 35% of solar energy incident on the Earth is absorbed by water, petawatts of energy are received in this way. [22] As the water resource is clean and sustainable, the energy contained in even a small fraction of the water on Earth can meet the current global energy demand if this energy can be efficiently harvested. Terrestrial water exists in vapor and liquid form including moisture, rain, clouds, lakes, rivers, and oceans. It also forms the basis for biological systems. Even though there is a long history of electricity generation from running water, most technologies only utilize the gravitational and kinetic energy in liquid water. [23] Such systems are inherently incompatible with the development of self-powered devices. The development of nanomaterials has enabled technology for the extraction of electrical energy from moisture, leading to The exploration of the utilization of sustainable, green energy represents one way in which it is possible to ameliorate the growing threat of the global environmental issues and the crisis in energy. Moisture, which is ubiquitous on Earth, contains a vast reservoir of low-grade energy in the form of gaseous water molecules and water droplets. It has now been found that a number of functionalized materials can generate electricity directly from their interaction with moisture. This suggests that electrical energy can be harvested from atmospheric moisture and enables the creation of a new range of self-powered devices. Herein, the basic mechanisms of moisture-induced electricity generation are discussed, the recent advances in materials (including carbon nanoparticles, graphene materials, metal oxide nanomaterials, biofibers, and polymers) for harvesting electrical energy from moisture are summarized, and some strategies for improving energy conversion efficiency and output power in these devices are provided. The potential applications of moisture electrical generators in self-powered electronics, healthcare, security, information storage, artificial intelligence, and Internet-of-things are also discussed. Some remaining challenges are also considered, together with a number of suggestions for potential new developments of this emerging technology.

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Section: Basic Physics Of Water and Water-solid Interactionmentioning

confidence: 99%

Moisture‐Enabled Electricity Generation: From Physics and Materials to Self‐Powered Applications

et al. 2020

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“…The depletion spectrum of small water clusters with an average pickup of 2–3 water molecules was recorded in the frequency region from 70 to 620 cm −1 (see ref. for details). Depletion was detected at m / z =19, which was found to be highly selective for the water dimer as well as the water trimer .…”

Section: Resultsmentioning

confidence: 99%

“…We do this here using new experiments on the far‐IR spectrum of the water trimer, which provides a comprehensive overview of the intermolecular fingerprint range between 80 and 600 cm −1 . This is an extension of our recent work on the water dimer towards higher clusters . The theoretical work consists of ab‐initio VPT2 calculations of fundamental energies.…”

Section: Introductionmentioning

confidence: 97%

“…This was already a significant challenge, as this potential is 12‐dimensional (actually, 15 variables were used in the PIP fit). The latest version of this dimer potential was used in a recent publication from the authors focused on the IR spectrum of the water dimer in the far‐IR region . The two‐body interaction mentioned above is obtained from this dimer potential.…”

Section: Introductionmentioning

confidence: 99%

“…Initially, the helium‐nanodroplet‐isolation technique was used to study the water monomer as well as small water clusters (H 2 O) n with n =2–6 in the region of the intramolecular O−H stretching mode and the intramolecular H−O−H bending mode . Most recently, we presented benchmark measurements of the low‐frequency spectrum of the water dimer in helium nanodroplets in the frequency range from 50 to 500 cm −1 …”

Section: Introductionmentioning

confidence: 99%

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Observation of the Low‐Frequency Spectrum of the Water Trimer as a Sensitive Test of the Water‐Trimer Potential and the Dipole‐Moment Surface

Schwan

Mani

et al. 2020

Angewandte Chemie

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Intermolecular interactions in bulk water are dominated by pairwise and non‐pairwise cooperative interactions. While accurate descriptions of the pairwise interactions are available and can be tested by precise low‐frequency spectra of the water dimer up to 550 cm−1, the same does not hold for the three‐body interactions. Here, we report the first comprehensive spectrum of the water trimer in the frequency region from 70 to 620 cm−1 using helium‐nanodroplet isolation and free‐electron lasers. By comparison to accompanying high‐level quantum calculations, the experimentally observed intermolecular bands can be assigned. The transition frequencies of the degenerate translation, the degenerate in‐plane and the non‐degenerate out‐of‐plane libration, as well as additional bands of the out‐of‐plane librational mode are reported for the first time. These provide a benchmark for state‐of‐the‐art water potentials and dipole‐moment surfaces, especially with respect to three‐body interactions.

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Observation of the Low‐Frequency Spectrum of the Water Dimer as a Sensitive Test of the Water Dimer Potential and Dipole Moment Surfaces

Schwan

Mani

et al. 2019

Angew Chem Int Ed

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Using the helium nanodroplet isolation setup at the ultrabright free-electron laser source FELIX in Nijmegen (BoHeNDI@FELIX), the intermolecular modes of water dimer in the frequency region from 70 to 550 cm À1 were recorded. Observed bands were assigned to donor torsion, acceptor wag, acceptor twist, intermolecular stretch, donor torsion overtone,a nd in-plane and out-of-plane librational modes.T his experimental data set provides as ensitive test for state-of-the-art water potentials and dipole moment surfaces. Theoretical calculations of the IR spectrum are presented using high-level quantum and approximate quasiclassical molecular dynamics approaches.T hese calculations use the full-dimensional ab initio WHHB potential and dipole moment surfaces. Based on the experimental data, aconsiderable increase of the acceptor switch and ab ifurcation tunneling splitting in the librational mode is deduced, whichi saconsequence of the effective decrease in the tunneling barrier.Supportinginformation and the ORCID identification number(s) for the author(s) of this article can be found under: https://doi.

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Observation of the Low‐Frequency Spectrum of the Water Dimer as a Sensitive Test of the Water Dimer Potential and Dipole Moment Surfaces

Cited by 30 publications

References 57 publications

Moisture‐Enabled Electricity Generation: From Physics and Materials to Self‐Powered Applications

Moisture‐Enabled Electricity Generation: From Physics and Materials to Self‐Powered Applications

Observation of the Low‐Frequency Spectrum of the Water Trimer as a Sensitive Test of the Water‐Trimer Potential and the Dipole‐Moment Surface

Observation of the Low‐Frequency Spectrum of the Water Dimer as a Sensitive Test of the Water Dimer Potential and Dipole Moment Surfaces

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