Tumbling with a limp: local asymmetry in water's hydrogen bond network and its consequences
Literature Information
Hossam Elgabarty
Ab initio molecular dynamics simulations of liquid water under equilibrium ambient conditions, together with a novel energy decomposition analysis, have recently shown that a substantial fraction of water molecules exhibit a significant asymmetry between the strengths of the two donor and/or the two acceptor interactions. We refer to this recently unraveled aspect as the “local asymmetry in the hydrogen bond network”. We discuss how this novel aspect was first revealed, and provide metrics that can be consistently employed on simulated water trajectories to quantify this local heterogeneity in the hydrogen bond network and its dynamics. We then discuss the static aspects of the asymmetry, pertaining to the frozen geometry of liquid water at any given instant of time and the distribution of hydrogen bond strengths therein, and also its dynamic characteristics pertaining to how fast this asymmetry decays and the kinds of molecular motions responsible for this decay. Following this we discuss the spectroscopic manifestations of this asymmetry, from ultrafast X-ray absorption spectra to infrared spectroscopy and down to the much slower terahertz regime. Finally, we discuss the implications of these findings in a broad context and their relation to the current notions about the structure and dynamics of liquid water.
Related Literature
In situ formation of silvernanostructures produced via laser irradiation within sol–gel derived films and their interaction with a fluorescence tagged protein
Graham Hungerford, Marion Toury, David McLoskey, Scott Finnigan, Shaun Gellie, A. Sheila Holmes-Smith
DOI: 10.1039/C0CP01081B
Measurement of hetero-nuclear distances using a symmetry-based pulse sequence in solid-state NMR
Lei Chen, Olivier Lafon, Julien Trébosc, Feng Deng, Jean-Paul Amoureux
DOI: 10.1039/B926546E
Metallofullerenes as fuelcell electrocatalysts: A theoretical investigation of adsorbates on C59Pt
Luigi Genovese, Guillaume Krosnicki, Olivier Lemaire, Thierry Deutsch, Alejandro A. Franco
DOI: 10.1039/B927111B
Möbius basket molecule: structure and properties
Yin-Feng Wang, Zhuo Li, Ying Li, Zhi-Ru Li, Zong-Jun Li, Di Wu, Fang Ma, Chia-Chung Sun
DOI: 10.1039/B927344A
Confinement effects for ionic carriers in SrTiO3 ultrathin films: first-principles calculations of oxygen vacancies
R. A. Evarestov, J. Maier
DOI: 10.1039/C0CP01060J
A chemical dynamics, kinetics, and theoretical study on the reaction of the cyano radical (CN; X2Σ+) with phenylacetylene (C6H5CCH; X1A1)
Chris J. Bennett, Sébastien B. Morales, Sébastien D. Le Picard, André Canosa, Ian R. Sims, Y. H. Shih, A. H. H. Chang, Xibin Gu, Fantong Zhang, Ralf I. Kaiser
DOI: 10.1039/B925072G
Theoretical analysis based on X–H bonding strength and electronic properties in red- and blue-shifting hydrogen-bonded X–H⋯π complexes
Oscar Donoso-Tauda, Pablo Jaque, Juan C. Santos
DOI: 10.1039/C0CP00928H
Physisorption of aromatic organic contaminants at the surface of hydrophobic/hydrophilic silica geosorbents: a B3LYP-D modeling study
Albert Rimola
DOI: 10.1039/C000009D
Origin of chiral selectivity in gas-phase serine tetramers
Anthony B. Costa, R. Graham Cooks
DOI: 10.1039/C0CP01402H
Sensitive and selective electrochemical sensing of l-cysteine based on a caterpillar-like manganese dioxide–carbon nanocomposite
Chunhui Xiao, Jinhua Chen, Bo Liu, Xiaochen Chu, Liang Wu, Shouzhuo Yao
DOI: 10.1039/C0CP00980F
You might also like
How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?
Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...
How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?
N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...
What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?
The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...
How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?
Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...
What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?
2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...
What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?
1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...
Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?
Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...
What precautions should be taken when handling 1-((2R,3R,4R,5R)-5-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxy-3-methoxytetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione (CAS: 153631-19-7)?
Proper personal protective equipment (PPE) must be worn when handling this compo...
What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?
When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...
Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?
Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














![4-[(2-{2-[2-(2-Aminoethoxy)ethoxy]ethoxy}ethyl)amino]-2-(2,6-dioxo-3-piperidinyl)-1H-isoindole-1,3(2H)-dione structure 4-[(2-{2-[2-(2-Aminoethoxy)ethoxy]ethoxy}ethyl)amino]-2-(2,6-dioxo-3-piperidinyl)-1H-isoindole-1,3(2H)-dione structure](https://static.chemtradehub.com/structs/209/2093416-31-8-3162.webp)