Theoretical study of microscopic solvation of LiCl in water clusters: LiCl(H2O)n(n=1–4)

Bacelo, Daniel E.; Ishikawa, Yasuyuki

doi:10.1016/s0009-2614(00)00169-x

Cited by 24 publications

(28 citation statements)

References 18 publications

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“…This result is in agreement with previous theoretical and experimental studies. [8,9,11,[13][14][15][16][17]24] As can be seen from Figure 1, the computed bond lengths and angles of NaCl·H 2 O are close to those determined experimentally by Fourier-transform microwave spec- www.chemphyschem.org trometry. [11] Note also the increase by 0.096 (theor.)…”

Section: Mx·h 2 O Clusterssupporting

confidence: 76%

“…This setup provides a "non-empirical" approach [39] to including solvent effects with a dielectric continuum, and works well for solvation processes. [43] It is worth mentioning that previously published work on MX·A C H T U N G T R E N N U N G (H 2 O) n , [8][9][10][11][12][13][14][15][16][17] [18][19][20][21] 18,20,22] species already show that several possible H-bonds produce a number of isomers close in energy when we explicitly included several water molecules in the clusters. For the water clusters of all alkalimetal halide salts, alkali cations, and halide anions, we have carefully analyzed all reported structures, looking for the most stable microsolvated isomers.…”

Section: Theoretical Methodsmentioning

confidence: 99%

“…The number of possible local minima for the MX·A C H T U N G T R E N N U N G (H 2 O) n species increases rapidly with n. [9,13] For n = 3, the global minima found in all cases except for LiF is the one depicted in Figure 1 for NaCl·A C H T U N G T R E N N U N G (H 2 O) 3 , which has three 4-MRs equivalent to those found in NaCl·A C H T U N G T R E N N U N G (H 2 O) and NaCl·A C H T U N G T R E N N U N G (H 2 O) 2 . As can be seen in Figure 1, our ZORA BP86/TZ2P bond lengths and angles for NaCl·A C H T U N G T R E N N U N G (H 2 O) 3 are not far from those reported from experiment (the ONaCl [14,15,17] angle in this case was extrapolated from the values corresponding to n = 1 and 2).…”

Section: Mx·a C H T U N G T R E N N U N G (H 2 O) 3 Clustersmentioning

confidence: 98%

“…[8] This result is partially in conflict with a previous study on the LiCl·A C H T U N G T R E N N U N G (H 2 O) n clusters that suggested that 3 to 4 water molecules are enough to stabilize the dissociated ions. [9] On the other hand, since molecular alkalimetal halides exhibit a wide range of chemical bonding from the purely ionic to significant covalent bonding, [3,4] it is likely that this transition from homolytic to heterolytic dissociation depends on the nature of the chemical bond in MX and of the ions involved.…”

Section: Introductionmentioning

confidence: 99%

“…Indeed, many of these properties have been thoroughly analyzed in many theoretical, but also some experimental works on MX·A C H T U N G T R E N N U N G (H 2 O) n , [8][9][10][11][12][13][14][15][16][17] [18][19][20][21] and X 18,20,22] species (for a review see ref. [23]).…”

Section: Introductionmentioning

confidence: 99%

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Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation

Osuna¹,

Swart²,

Baerends³

et al. 2009

ChemPhysChem

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Herein we report density functional calculations of homolytic and heterolytic dissociation energies of the diatomic alkalimetal halides MX (M=Li, Na, K, Rb, and Cs and X=F, Cl, Br, I, and At) and their corresponding microsolvated structures MX(H(2)O)(n) (n=1 to 4). Our results show that the homolytic dissociation energy of the MX(H(2)O)(n) species increases with the number of water molecules involved in the microsolvated salts. On the other hand, the heterolytic dissociation energy follows exactly the opposite trend. As a result, while for the isolated diatomic alkalimetal halides, homolytic dissociation is always favored over heterolytic dissociation, the latter is preferred for CsF and CsCl already for n=2, and for n=4 it is the preferential mode of dissociation for more than half of the species studied.

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Section: Mx·h 2 O Clusterssupporting

confidence: 76%

Section: Theoretical Methodsmentioning

confidence: 99%

Section: Mx·a C H T U N G T R E N N U N G (H 2 O) 3 Clustersmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation

Osuna¹,

Swart²,

Baerends³

et al. 2009

ChemPhysChem

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Reducing Heat Conduction Enhances the Photothermal Efficiency of Upcycled Adsorbents

Liu

et al. 2022

Adv Funct Materials

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Solar steam generation is an efficient way to address global freshwater shortages. However, water evaporation suffers from either inefficient heat conduction or relies on expensive materials and complex equipment. Herein, a porous hydrogel (AC-H) with molecular meshes, micron channels, and internal gaps is fabricated and used for metal ion adsorption. AC-H exhibits excellent uptake ability and can attain the levels required by industrial water safety standards. Subsequently, the exhausted AC-H hydrogel is vulcanized in situ (AC-MS) and upcycled for solar steam generation resulting in ≈1.41 kg m −2 h −1 evaporation rate under one sun irradition, which reduces costs and converts the waste into a resource. Furthermore, a heat management strategy is developed where a cold surface of specific area is introduced between the AC-MSx and bulk water to adsorb the heat loss. When the cold area is increased, the energy in the bulk water can be extracted by the coldsurface. which enhances the water evaporation rate. Significantly, the theoretical simulations are in good agreement with the experimental results. Therefore, this research provides a novel strategy to upcycle exhausted materials for photothermal technologies and reduces the heat conduction during solar-to-thermal evaporation.

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Nanoconfined Water‐Molecule Channels for High‐Yield Solar Vapor Generation under Weaker Sunlight

Shi

Yang

et al. 2020

Advanced Materials

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world-record SVG rate under 1 sun was 4.0 kg m −2 h −1 , which was achieved in a hydrophilic hydrogel evaporator with hydrophobic island-shaped patches. [25] Unfortunately, affected by seasons or regions, the outdoor sunlight intensity is usually far lower than 1 sun, [10,17,23,27] and the reported evaporators showed much lower vapor yields under weaker natural sunlight conditions. [17,19,23] Thus developing evaporators with high vapor yields under weaker solar irradiations is expected for practical applications. Meanwhile, the fundamental evaporation mechanisms at the evaporator interface have rarely been studied, [25] which will conduct the reasonable design of the evaporator structure with high SVG performance. Inspired by previous work about increased-up water flux in the confined hydrophobic nanochannels, [28,29] we designed nanoconfined water molecule channels (NCWMCs) to achieve high-yield SVG under weaker sunlight. Here, we synthesized a 1D-O-doped MoS 2−x nanosheets assembly (1D-OMoSNSA) via a one-pot solvothermal approach. In the structure of 1D-OMo-SNSA, the gaps formed during stacking were conducive to rapid water transport, and the NCWMC of 3.5 nm spacing between ultrathin O-MoS 2−x nanosheets could reduce water vaporization enthalpy by facilitating water molecules to evaporate as clusters. After heat loss management, this evaporator showed the SVG rate of 2.50 kg m −2 h −1 under 1 sun with the energy efficiency of 89.6%. Furthermore, under weaker natural sunlight irradiation (0.5 sun), the SVG rate could reach 1.25 kg m −2 h −1 , which exceeded the highest reported value, [23] and was comparable with most reported vapor yields at 1 sun. [6-11,13-15,17,19] Molecular dynamics (MD) simulations revealed that this unique performance could be ascribed to the cluster-evaporation process in the NCWMC system. This evaporator was further applied for the practical water purification procedure, and exhibited excellent performance in both seawater desalination and wastewater treatment. The 1D-OMoSNSA was prepared via a simple one-pot solvothermal approach, in which ammonium heptamolybdate (AHM) and thiourea were used as precursors, and oleylamine was used as surfactant. In a typical synthesized process, AHM and thiourea were first dissolved in deionized water, followed by mixed with terpineol and oleylamine. The mixture was sealed in an autoclave and heated at 200 °C for 6 h, and the product was washed by ethanol (for the detailed synthesized process, see Experimental Section). Figure 1a showed the powder X-ray diffraction (XRD) pattern of the prepared product. Compared with

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Theoretical study of microscopic solvation of LiCl in water clusters: LiCl(H2O)n(n=1–4)

Cited by 24 publications

References 18 publications

Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation

Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation

Reducing Heat Conduction Enhances the Photothermal Efficiency of Upcycled Adsorbents

Nanoconfined Water‐Molecule Channels for High‐Yield Solar Vapor Generation under Weaker Sunlight

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