Large local energy fluctuations in water. II. Cooperative motions and fluctuations

Ohmine, Iwao; Tanaka, Hideki; Wolynes, Peter G.

doi:10.1063/1.455536

Cited by 216Material Dynamics and PropertiesSpectroscopy and Quantum Chemical Studiesnanoparticles nucleation surface interactions

Large local energy fluctuations in water. II. Cooperative motions and fluctuations

Ohmine, Iwao, Tanaka, Hideki, Wolynes, Peter G.·1988·The Journal of Chemical Physics

DOI 10.1063/1.455536

Open this paper in CoChat — free account

Abstract

Large local energy fluctuations in liquid water and their physical origin are investigated by using classical molecular dynamics (MD) calculation and quenching techniques. Performing a trajectory calculation of 100 ps, it is found that large rotational motions of individual water molecules, which are always associated with potential energy destabilization of 10–20 kcal/mol, occur once in about 10 ps. The stabilization and destabilization of the individual water molecules are induced by cooperative motions. In order to analyze these cooperative motions in the liquid water, the water structures are quenched to their local minima (called the inherent structures). Comparing the inherent structures successively visited by the system, it is found that collective motions of about 10–40 molecules localized in space occur in unstable regions. The potential energy fluctuation of an individual molecule can reach up to 15 kcal/mol even in the inherent structures. The strong potential energy correlation among neighboring molecules indicates these cooperative motions cause the ‘‘flip–flop’’-type energy exchanges; as a molecule is stabilized, another is to be unstabilized and vice versa. A flip-flop motion does not involve a (large) energy barrier but causes large energy fluctuations of the individual molecules. A large portion of potential energy fluctuations of the individual water molecules is accounted for as the superposition of fluctuations in the inherent structures and those in the normal modes build upon these structures.

Integrity signals

Registry

Crossref · 10.1063/1.455536

Cites

58 of 58 references verified0 citation errors · 0 not checkable

Statistics

Recomputing p-values needs the paper’s full text.

Claims the paper makes

This paper’s full text isn’t openly available, so its claims and self-check weren’t run. The registry and citation checks still apply.

Claims other papers make about this one

Each is checked against this paper’s own text: does it say what the citing paper says it does?

Energy fluctuations within a protein, together with water energy fluctuations of 10-20 kcal/mol, can drive a well-folded protein into many states.
“However, the intrinsic protein energy fluctuation coupled with the local energy fluctuations in water with a range of 10 to 20 kcal/mol,93–94 is enough to perturb a well folded protein to a vast number of states.”
From Protein Ensembles: How Does Nature Harness Thermodynamic Fluctuations for Life? The Diverse Functional Roles of Conformational Ensembles in the Cell (2016) · cites this paper as [93]
Energy fluctuations within a protein, together with water energy fluctuations of 10-20 kcal/mol, can drive a well-folded protein into many states.
“However, the intrinsic protein energy fluctuation coupled with the local energy fluctuations in water with a range of 10 to 20 kcal/mol,93–94 is enough to perturb a well folded protein to a vast number of states.”
From Protein Ensembles: How Does Nature Harness Thermodynamic Fluctuations for Life? The Diverse Functional Roles of Conformational Ensembles in the Cell (2016) · cites this paper as [94]

Comparison of simple potential functions for simulating liquid water
Jorgensen, W. L., Chandrasekhar, J., Madura, J., Impey, R., & Klein, M. (1983) · The Journal of Chemical Physics · doi:10.1063/1.445869 · Cited by 38,335 · see citing works
Water: A Comprehensive Treatise
Franks, F. (1979) · Springer eBooks · doi:10.1007/978-1-4684-8018-4 · Cited by 4,065 · see citing works
The structure and properties of water
Kauzmann, W. (1970) · Journal of Molecular Structure · doi:10.1016/0022-2860(70)85012-8 · Cited by 2,988 · see citing works
Ion-solvent interaction. Structural aspects of ion-solvent interaction in aqueous solutions: a suggested picture of water structure
Frank, H. S., & Wen, W.-Y. (1957) · Discussions of the Faraday Society · doi:10.1039/df9572400133 · Cited by 1,857 · see citing works
Improved simulation of liquid water by molecular dynamics
Stillinger, F. H., & Rahman, A. (1974) · The Journal of Chemical Physics · doi:10.1063/1.1681229 · Cited by 1,694 · see citing works
Molecular Dynamics Study of Liquid Water
Rahman, A., & Stillinger, F. H. (1971) · The Journal of Chemical Physics · doi:10.1063/1.1676585 · Cited by 1,416 · see citing works
Hidden structure in liquids
Stillinger, F. H., & Weber, T. A. (1982) · Physical Review A · doi:10.1103/physreva.25.978 · Cited by 1,380 · see citing works
Quantum and statistical mechanical studies of liquids. 10. Transferable intermolecular potential functions for water, alcohols, and ethers. Application to liquid water
Jorgensen, W. L. (1981) · Journal of the American Chemical Society · doi:10.1021/ja00392a016 · Cited by 1,301 · see citing works
Structure of Water and Hydrophobic Bonding in Proteins. I. A Model for the Thermodynamic Properties of Liquid Water
Némethy, G., & Scheraga, H. A. (1962) · The Journal of Chemical Physics · doi:10.1063/1.1732472 · Cited by 1,110 · see citing works
Dynamics and statistical mechanics of a one-dimensional model Hamiltonian for structural phase transitions
KRUMHANSL, J. A., & Schrieffer, J. R. (1975) · Physical review. B, Solid state · doi:10.1103/physrevb.11.3535 · Cited by 1,008 · see citing works
Isothermal compressibility of supercooled water and evidence for a thermodynamic singularity at −45°C
Speedy, R. J., & Angell, C. A. (1976) · The Journal of Chemical Physics · doi:10.1063/1.433153 · Cited by 929 · see citing works
Ground state of the fermion one-component plasma: A Monte Carlo study in two and three dimensions
Ceperley, D. M. (1978) · Physical review. B, Condensed matter · doi:10.1103/physrevb.18.3126 · Cited by 766 · see citing works
Liquid Water: Molecular Correlation Functions from X-Ray Diffraction
Narten, A. H., & Levy, H. A. (1971) · The Journal of Chemical Physics · doi:10.1063/1.1676403 · Cited by 673 · see citing works
Revised TIPS for simulations of liquid water and aqueous solutions
Jorgensen, W. L. (1982) · The Journal of Chemical Physics · doi:10.1063/1.444325 · Cited by 503 · see citing works
On the calculation of lattice sums
Nijboer, B. R. A., & de Wette, F. W. (1957) · Physica · doi:10.1016/s0031-8914(57)92124-9 · Cited by 418 · see citing works
The dielectric constant of water. Computer simulations with the MCY potential
Neumann, M. (1985) · The Journal of Chemical Physics · doi:10.1063/1.448553 · Cited by 416 · see citing works
Solvation. A molecular dynamics study of a dipeptide in water
Rossky, P. J., & Karplus, M. (1979) · Journal of the American Chemical Society · doi:10.1021/ja00502a001 · Cited by 411 · see citing works
A method for determining reaction paths in large molecules: application to myoglobin
Elber, R., & Karplus, M. (1987) · Chemical Physics Letters · doi:10.1016/0009-2614(87)80576-6 · Cited by 391 · see citing works
Theoretical examination of the SN2 reaction involving chloride ion and methyl chloride in the gas phase and aqueous solution
Chandrasekhar, J., Smith, S. F., & Jorgensen, W. L. (1985) · Journal of the American Chemical Society · doi:10.1021/ja00287a028 · Cited by 389 · see citing works
Dielectric relaxation in water. Computer simulations with the TIP4P potential
Neumann, M. (1986) · The Journal of Chemical Physics · doi:10.1063/1.451198 · Cited by 374 · see citing works
Molecular Dynamics Study of Temperature Effects on Water Structure and Kinetics
Stillinger, F. H., & Rahman, A. (1972) · The Journal of Chemical Physics · doi:10.1063/1.1678388 · Cited by 355 · see citing works
Molecular association in liquids II. A theory of the structure of water
Pople, J. A. (1951) · Proceedings of the Royal Society of London A Mathematical and Physical Sciences · doi:10.1098/rspa.1951.0024 · Cited by 355 · see citing works
Molecular dynamics of a model S N2 reaction in water
Bergsma, J. P., Gertner, B. J., Wilson, K. R., & Hynes, J. T. (1987) · The Journal of Chemical Physics · doi:10.1063/1.452224 · Cited by 318 · see citing works
Aspects of the percolation process for hydrogen-bond networks in water
Geiger, A., Stillinger, F. H., & Rahman, A. (1979) · The Journal of Chemical Physics · doi:10.1063/1.438042 · Cited by 289 · see citing works
A statistical method for identifying transition states in high dimensional problems
Pratt, L. R. (1986) · The Journal of Chemical Physics · doi:10.1063/1.451695 · Cited by 280 · see citing works
Consistent calculation of the static and frequency-dependent dielectric constant in computer simulations
Neumann, M., Steinhauser, O., & Pawley, G. S. (1984) · Molecular Physics · doi:10.1080/00268978400101081 · Cited by 267 · see citing works
SN2 reaction profiles in the gas phase and aqueous solution
Chandrasekhar, J., Smith, S. F., & Jorgensen, W. L. (1984) · Journal of the American Chemical Society · doi:10.1021/ja00322a059 · Cited by 266 · see citing works
A unified approach to the interpretation of displacive and order–disorder systems. I. Thermodynamical aspect
Aubry, S. (1975) · The Journal of Chemical Physics · doi:10.1063/1.430872 · Cited by 261 · see citing works
Inherent structure in water
Stillinger, F. H., & Weber, T. A. (1983) · The Journal of Physical Chemistry · doi:10.1021/j100238a027 · Cited by 212 · see citing works
A unified approach to the interpretation of displacive and order–disorder systems. II. Displacive systems
Aubry, S. (1976) · The Journal of Chemical Physics · doi:10.1063/1.432632 · Cited by 202 · see citing works
An electron–water pseudopotential for condensed phase simulation
Schnitker, J., & Rossky, P. J. (1987) · The Journal of Chemical Physics · doi:10.1063/1.452002 · Cited by 200 · see citing works
Connectivity of hydrogen bonds in liquid water
Selinger, R. L. B., Stanley, E., Geiger, A., & Mausbach, P. (1984) · The Journal of Chemical Physics · doi:10.1063/1.446593 · Cited by 198 · see citing works
Molecular dynamics simulation of dielectric properties of water
Anderson, J., Ullo, J. J., & Yip, S. (1987) · The Journal of Chemical Physics · doi:10.1063/1.453239 · Cited by 182 · see citing works
Molecular dynamics study of liquid water under high compression
Stillinger, F. H., & Rahman, A. (1974) · The Journal of Chemical Physics · doi:10.1063/1.1681836 · Cited by 176 · see citing works
The aperiodic crystal picture and free energy barriers in glasses
Hall, R. W., & Wolynes, P. G. (1987) · The Journal of Chemical Physics · doi:10.1063/1.452045 · Cited by 173 · see citing works
Self-citation
Molecular dynamics study of solvation in urea water solution
Kuharski, R. A., & Rossky, P. J. (1984) · Journal of the American Chemical Society · doi:10.1021/ja00332a005 · Cited by 165 · see citing works
Soliton dynamics of hydrogen-bonded networks: A mechanism for proton conductivity
Pnevmatikos, S. (1988) · Physical Review Letters · doi:10.1103/physrevlett.60.1534 · Cited by 156 · see citing works
Potential energy surface of the SN2 reaction in hydrated clusters
Morokuma, K. (1982) · Journal of the American Chemical Society · doi:10.1021/ja00377a037 · Cited by 155 · see citing works
Low-Density "Patches" in the Hydrogen-Bond Network of Liquid Water: Evidence from Molecular-Dynamics Computer Simulations
Geiger, A., & Stanley, H. E. (1982) · Physical Review Letters · doi:10.1103/physrevlett.49.1749 · Cited by 153 · see citing works
Path integral Monte Carlo study of the hydrated electron
Wallqvist, A., Thirumalai, D., & Berne, B. J. (1987) · The Journal of Chemical Physics · doi:10.1063/1.452429 · Cited by 146 · see citing works
Large local energy fluctuations in water
Tanaka, H., & Ohmine, I. (1987) · The Journal of Chemical Physics · doi:10.1063/1.453487 · Cited by 144 · see citing works
Self-citation
Network topology in simulated water
Speedy, R. J., Madura, J. D., & Jorgensen, W. L. (1987) · The Journal of Physical Chemistry · doi:10.1021/j100288a029 · Cited by 130 · see citing works
The distribution of rings of hydrogen-bonded molecules in a model of liquid water
Belch, A. C., & Rice, S. A. (1987) · The Journal of Chemical Physics · doi:10.1063/1.452545 · Cited by 130 · see citing works
Localization of an excess electron in water clusters
Wallqvist, A., Thirumalai, D., & Berne, B. J. (1986) · The Journal of Chemical Physics · doi:10.1063/1.451200 · Cited by 126 · see citing works
The molecular orbital theory of chemical valency. V. The structure of water and similar molecules
Pople, J. A. (1950) · Proceedings of the Royal Society of London A Mathematical and Physical Sciences · doi:10.1098/rspa.1950.0103 · Cited by 111 · see citing works
Comparison of the structure of harmonic aqueous glasses and liquid water
Pohorille, A., Pratt, L. R., LaViolette, R. A., Wilson, M. A., & MacElroy, R. D. (1987) · The Journal of Chemical Physics · doi:10.1063/1.453481 · Cited by 92 · see citing works
Hydrated electron revisited via the feynman path integral route
Jonah, C. D., Romero, C., & Rahman, A. (1986) · Chemical Physics Letters · doi:10.1016/0009-2614(86)80014-8 · Cited by 85 · see citing works
Structure of liquid water. Statistical thermodynamic theory
Hagler, A. T., Scheraga, H. A., & Némethy, G. (1972) · The Journal of Physical Chemistry · doi:10.1021/j100666a022 · Cited by 81 · see citing works
Methanol in water solution at 300 K
Bolis, G., Corongiu, G., & Clementi, E. (1982) · Chemical Physics Letters · doi:10.1016/0009-2614(82)80210-8 · Cited by 62 · see citing works
An MO study of SN2 reactions in hydrated gas clusters: hydrated hydroxide [(H2O)nOH-] + hydrated methyl chloride [MeCl(H2O)m] .fwdarw. methanol + chloride + (n + m)water
Ohta, K., & Morokuma, K. (1985) · The Journal of Physical Chemistry · doi:10.1021/j100272a054 · Cited by 60 · see citing works
Computer experiments on aqueous solutions. VII. Potential energy function for urea dimer and molecular dynamics calculation of 8 mol % aqueous solution of urea
Tanaka, H., Nakanishi, K., & Touhara, H. (1985) · The Journal of Chemical Physics · doi:10.1063/1.448643 · Cited by 59 · see citing works
Self-citation
Monte carlo results for hydrogen bond distributions in liquid water
Jorgensen, W. L. (1980) · Chemical Physics Letters · doi:10.1016/0009-2614(80)85344-9 · Cited by 55 · see citing works
A realization of ‘‘V structure’’ in liquid water
Hirata, F., & Rossky, P. J. (1981) · The Journal of Chemical Physics · doi:10.1063/1.441096 · Cited by 54 · see citing works
Evaluation of reaction free energy surfaces in aqueous solution: an integral equation approach
Chiles, R. A., & Rossky, P. J. (1984) · Journal of the American Chemical Society · doi:10.1021/ja00334a080 · Cited by 49 · see citing works
Integral equation and Monte Carlo study on hydrophobic effects: Size dependence of apolar solutes on solute–solute interactions and structures of water
Tanaka, H. (1987) · The Journal of Chemical Physics · doi:10.1063/1.452188 · Cited by 48 · see citing works
Self-citation
A test of the random network model of water using molecular dynamics simulation data
Belch, A. C., Rice, S. A., & Sceats, M. G. (1981) · Chemical Physics Letters · doi:10.1016/0009-2614(81)85184-6 · Cited by 46 · see citing works
Energy dissipation mechanism of the optically excited molecules in solvents: A trajectory study for a photoisomerization process of the π-conjugated molecule in Ar and water
Ohmine, I. (1986) · The Journal of Chemical Physics · doi:10.1063/1.450956 · Cited by 40 · see citing works
Self-citation
Hydrogen bond statistics and dynamics in water: Self-diffusion and dielectric relaxation
Bertolini, D., Cassettari, M., Ferrario, M., Salvetti, G., & Paolo Grigolini, A. (1984) · The Journal of Chemical Physics · doi:10.1063/1.447577 · Cited by 19 · see citing works

Flagged first, then by citations

Sorted by citations

Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing
Matsumoto, M., Saito, S., & Ohmine, I. (2002) · Nature · doi:10.1038/416409a · Cited by 964 · see citing works
Self-citation
The dielectric relaxation of water between 0°C and 35°C
Buchner, R., Barthel, J. M. G., & Stauber, J. (1999) · Chemical Physics Letters · doi:10.1016/s0009-2614(99)00455-8 · Cited by 612 · see citing works
Third-order nonlinear time domain probes of solvation dynamics
Joo, T., Jia, Y., Yu, J.-Y., Lang, M. J., & Fleming, G. R. (1996) · The Journal of Chemical Physics · doi:10.1063/1.471276 · Cited by 485 · see citing works
Inherent Structure Entropy of Supercooled Liquids
Sciortino, F., Kob, W., & Tartaglia, P. (1999) · Physical Review Letters · doi:10.1103/physrevlett.83.3214 · Cited by 454 · see citing works
Protein Ensembles: How Does Nature Harness Thermodynamic Fluctuations for Life? The Diverse Functional Roles of Conformational Ensembles in the Cell
Wei, G., Xi, W., Nussinov, R., & Ma, B. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00562 · Cited by 436 · see citing works
Instantaneous normal mode analysis of liquid water
Cho, M., Fleming, G. R., Saito, S., Ohmine, I., & Stratt, R. M. (1994) · The Journal of Chemical Physics · doi:10.1063/1.467027 · Cited by 388 · see citing works
Self-citation
Slow Dynamics of Constrained Water in Complex Geometries
Bhattacharyya, K., & Bagchi, B. (2000) · The Journal of Physical Chemistry A · doi:10.1021/jp001878f · Cited by 374 · see citing works
Phase diagram of water in carbon nanotubes
Takaiwa, D., Hatano, I., Koga, K., & Tanaka, H. (2007) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.0707917105 · Cited by 353 · see citing works
Self-citation
Water Dynamics: Fluctuation, Relaxation, and Chemical Reactions in Hydrogen Bond Network Rearrangement
Ohmine, I., & Saito, S. (1999) · Accounts of Chemical Research · doi:10.1021/ar970161g · Cited by 298 · see citing works
Self-citation
Protein hydration dynamics in aqueous solution
Denisov, V. P., & Halle, B. (1996) · Faraday Discussions · doi:10.1039/fd9960300227 · Cited by 290 · see citing works
Multiconfiguration thermodynamic integration
Straatsma, T. P., & McCammon, J. A. (1991) · The Journal of Chemical Physics · doi:10.1063/1.461148 · Cited by 270 · see citing works
Network defects and molecular mobility in liquid water
Sciortino, F., Geiger, A., & Stanley, E. (1992) · The Journal of Chemical Physics · doi:10.1063/1.461890 · Cited by 267 · see citing works
Water−Ethanol Mixtures at Different Compositions and Temperatures. A Dieletric Relaxation Study
Petong, P., Pottel, R., & Kaatze, U. (2000) · The Journal of Physical Chemistry A · doi:10.1021/jp001393r · Cited by 238 · see citing works
The Origin of Layer Structure Artifacts in Simulations of Liquid Water
van der Spoel, D., & van Maaren, P. J. (2005) · Journal of Chemical Theory and Computation · doi:10.1021/ct0502256 · Cited by 224 · see citing works
The dielectric properties of water in its different states of interaction
Kaatze, U. (1997) · Journal of Solution Chemistry · doi:10.1007/bf02768829 · Cited by 222 · see citing works
Ultrafast solvent dynamics: Connection between time resolved fluorescence and optical Kerr measurements
Cho, M., Rosenthal, S. J., Scherer, N. F., Ziegler, L. D., & Fleming, G. R. (1992) · The Journal of Chemical Physics · doi:10.1063/1.462746 · Cited by 223 · see citing works
Dielectric Relaxation Processes in Ethanol/Water Mixtures
Sato, T., & Buchner, R. (2004) · The Journal of Physical Chemistry A · doi:10.1021/jp035255o · Cited by 209 · see citing works
Potential energy landscape of a model glass former: Thermodynamics, anharmonicities, and finite size effects
Büchner, S., & Heuer, A. (1999) · Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics · doi:10.1103/physreve.60.6507 · Cited by 199 · see citing works
Hydrogen network fluctuations and dielectric spectrometry of liquids
Kaatze, U., Behrends, R. E., & Pottel, R. (2002) · Journal of Non-Crystalline Solids · doi:10.1016/s0022-3093(02)01084-0 · Cited by 187 · see citing works
Multidimensional infrared spectroscopy of water. II. Hydrogen bond switching dynamics
Loparo, J. J., Roberts, S. T., & Tokmakoff, A. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2382896 · Cited by 186 · see citing works
Growth and collapse of structural patterns in the hydrogen bond network in liquid water
Shiratani, E., & Sasai, M. (1996) · The Journal of Chemical Physics · doi:10.1063/1.471475 · Cited by 179 · see citing works
Dielectric Spectroscopy of the Room Temperature Molten Salt Ethylammonium Nitrate
Weingärtner, H., Knocks, A., Schrader, W., & Kaatze, U. (2001) · The Journal of Physical Chemistry A · doi:10.1021/jp0114586 · Cited by 168 · see citing works
Phase transitions and heterophase fluctuations
Yukalov, V. I. (1991) · Physics Reports · doi:10.1016/0370-1573(91)90074-v · Cited by 162 · see citing works
Polar and Nonpolar Solvation Dynamics, Ion Diffusion, and Vibrational Relaxation: Role of Biphasic Solvent Response in Chemical Dynamics
Bagchi, B., & Biswas, R. (1999) · Advances in chemical physics · doi:10.1002/9780470141687.ch4 · Cited by 161 · see citing works
Study on dynamical structure in water and heavy water by low-frequency Raman spectroscopy
Mizoguchi, K., Hori, Y., & Tominaga, Y. (1992) · The Journal of Chemical Physics · doi:10.1063/1.463133 · Cited by 160 · see citing works
Off-resonant fifth-order nonlinear response of water and CS2: Analysis based on normal modes
Saito, S., & Ohmine, I. (1998) · The Journal of Chemical Physics · doi:10.1063/1.475375 · Cited by 160 · see citing works
Self-citation
Coherent Two-Dimensional and Broadband Electronic Spectroscopies
Biswas, S., Kim, J., Zhang, X., & Scholes, G. D. (2022) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00623 · Cited by 154 · see citing works
Phase behaviors of supercooled water: Reconciling a critical point of amorphous ices with spinodal instability
Tanaka, H. (1996) · The Journal of Chemical Physics · doi:10.1063/1.472354 · Cited by 152 · see citing works
Self-citation
Ultrafast solvation dynamics in water: Isotope effects and comparison with experimental results
Nandi, N., Roy, S., & Bagchi, B. (1995) · The Journal of Chemical Physics · doi:10.1063/1.468925 · Cited by 151 · see citing works
Phase diagram of water between hydrophobic surfaces
Koga, K., & Tanaka, H. (2005) · The Journal of Chemical Physics · doi:10.1063/1.1861879 · Cited by 147 · see citing works
Self-citation
Molecular Dynamics of Carbohydrate Aqueous Solutions. Dielectric Relaxation as a Function of Glucose and Fructose Concentration
Fuchs, K., & Kaatze, U. (2001) · The Journal of Physical Chemistry B · doi:10.1021/jp0030084 · Cited by 145 · see citing works
Dielectric relaxation spectroscopy of electrolyte solutions. Recent developments and prospects
Barthel, J. M. G., Buchner, R., Eberspächer, P., Münsterer, M., Stauber, J., & Wurm, B. (1998) · Journal of Molecular Liquids · doi:10.1016/s0167-7322(98)00085-3 · Cited by 135 · see citing works
Dielectric relaxation spectroscopy of 2-propanol–water mixtures
Sato, T., & Buchner, R. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1543137 · Cited by 130 · see citing works
Isochoric differential scattering functions in liquid water: The fifth neighbor as a network defect
Sciortino, F., Geiger, A., & Stanley, E. (1990) · Physical Review Letters · doi:10.1103/physrevlett.65.3452 · Cited by 126 · see citing works
Solvation dynamics in liquid water. A novel interplay between librational and diffusive modes
Roy, S., & Bagchi, B. (1993) · The Journal of Chemical Physics · doi:10.1063/1.465392 · Cited by 122 · see citing works
High-precision gigahertz-to-terahertz spectroscopy of aqueous salt solutions as a probe of the femtosecond-to-picosecond dynamics of liquid water
Vinh, N. Q., Sherwin, M. S., Allen, S. J., George, D., Rahmani, A. J., & Plaxco, K. W. (2015) · The Journal of Chemical Physics · doi:10.1063/1.4918708 · Cited by 118 · see citing works
Ultrafast Solvation Dynamics of an Ion in the γ-Cyclodextrin Cavity: The Role of Restricted Environment
Nandi, N., & Bagchi, B. (1996) · The Journal of Physical Chemistry · doi:10.1021/jp960134s · Cited by 118 · see citing works
The interplay of tunneling, resonance, and dissipation in quantum barrier crossing: A numerical study
Tanimura, Y., & Wolynes, P. G. (1992) · The Journal of Chemical Physics · doi:10.1063/1.462301 · Cited by 114 · see citing works
Self-citation
On the thermodynamic stability of clathrate hydrate. I
Tanaka, H., & Kiyohara, K. (1993) · The Journal of Chemical Physics · doi:10.1063/1.465045 · Cited by 114 · see citing works
Self-citation
Limits of stability of the liquid phase in a lattice model with water-like properties
Sastry, S., Sciortino, F., & Stanley, E. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464365 · Cited by 113 · see citing works
Dielectric Relaxation of H-Bonded Liquids. Mixtures of Ethanol and n-Hexanol at Different Compositions and Temperatures
Petong, P., Pottel, R., & Kaatze, U. (1999) · The Journal of Physical Chemistry A · doi:10.1021/jp991046l · Cited by 111 · see citing works
Structure and thermodynamic properties of water–methanol mixtures: Role of the water–water interaction
Tanaka, H., & Gubbins, K. E. (1992) · The Journal of Chemical Physics · doi:10.1063/1.463051 · Cited by 110 · see citing works
Self-citation
Multistate quantum Fokker–Planck approach to nonadiabatic wave packet dynamics in pump–probe spectroscopy
Tanimura, Y., & Mukamel, S. (1994) · The Journal of Chemical Physics · doi:10.1063/1.467618 · Cited by 104 · see citing works
Dynamics of Water near a Protein Surface
Bhattacharyya, S. M., Wang, Z., & Zewail, A. H. (2003) · The Journal of Physical Chemistry B · doi:10.1021/jp030943t · Cited by 103 · see citing works
The thermodynamic stability of clathrate hydrate. II. Simultaneous occupation of larger and smaller cages
Tanaka, H., & Kiyohara, K. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464567 · Cited by 98 · see citing works
Self-citation
The melting temperature of proton-disordered hexagonal ice: A computer simulation of 4-site transferable intermolecular potential model of water
Gao, G. T., Zeng, X. C., & Tanaka, H. (2000) · The Journal of Chemical Physics · doi:10.1063/1.481457 · Cited by 95 · see citing works
Self-citation
Ice nanotube: What does the unit cell look like?
Koga, K., Parra, R. D., Tanaka, H., & Zeng, X. C. (2000) · The Journal of Chemical Physics · doi:10.1063/1.1289554 · Cited by 94 · see citing works
Self-citation
Dielectric properties of glycerol/water mixtures at temperatures between 10 and 50°C
Behrends, R. E., Fuchs, K., Kaatze, U., Hayashi, Y., & Feldman, Y. D. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2188391 · Cited by 91 · see citing works
On the thermodynamic stability of hydrogen clathrate hydrates
Katsumasa, K., Koga, K., & Tanaka, H. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2751168 · Cited by 89 · see citing works
Self-citation
Thermodynamic and structural aspects of the potential energy surface of simulated water
Starr, F. W., Sastry, S., Nave, E. L., Antonio Scala, A., Stanley, H. E., & Sciortino, F. (2001) · Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics · doi:10.1103/physreve.63.041201 · Cited by 89 · see citing works
The thermodynamic stability of clathrate hydrate. III. Accommodation of nonspherical propane and ethane molecules
Tanaka, H. (1994) · The Journal of Chemical Physics · doi:10.1063/1.467832 · Cited by 86 · see citing works
Self-citation
The cooperative dynamics of the H-bond system in 2-propanol/water mixtures: Steric hindrance effects of nonpolar head group
Sato, T., & Buchner, R. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1620996 · Cited by 84 · see citing works
Potential energy surfaces for water dynamics. II. Vibrational mode excitations, mixing, and relaxations
Ohmine, I., & Tanaka, H. (1990) · The Journal of Chemical Physics · doi:10.1063/1.459344 · Cited by 84 · see citing works
Self-citation
Selective Molecular Recognition in Amyloid Growth and Transmission and Cross-Species Barriers
Ma, B., & Nussinov, R. (2011) · Journal of Molecular Biology · doi:10.1016/j.jmb.2011.11.023 · Cited by 81 · see citing works
Long time fluctuation of liquid water: 1/f spectrum of energy fluctuation in hydrogen bond network rearrangement dynamics
Sasai, M., Ohmine, I., & Ramaswamy, R. (1992) · The Journal of Chemical Physics · doi:10.1063/1.461950 · Cited by 81 · see citing works
Self-citation
Dielectric relaxation of hydrogen bonded liquids: Mixtures of monohydric alcohols with n-alkanes
Schwerdtfeger, S., Köhler, F., Pottel, R., & Kaatze, U. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1389293 · Cited by 79 · see citing works
On the thermodynamic stability of clathrate hydrates IV: Double occupancy of cages
Tanaka, H., Nakatsuka, T., & Koga, K. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1782471 · Cited by 79 · see citing works
Self-citation
Potential energy surfaces for water dynamics: Reaction coordinates, transition states, and normal mode analyses
Tanaka, H., & Ohmine, I. (1989) · The Journal of Chemical Physics · doi:10.1063/1.457399 · Cited by 79 · see citing works
Self-citation
Energetics of proton transfer in liquid water. I. Ab initio study for origin of many-body interaction and potential energy surfaces
Komatsuzaki, T., & Ohmine, I. (1994) · Chemical Physics · doi:10.1016/0301-0104(93)e0424-t · Cited by 78 · see citing works
Self-citation
Microwave dielectric properties of liquids
Kaatze, U. (1995) · Radiation Physics and Chemistry · doi:10.1016/0969-806x(94)00070-z · Cited by 77 · see citing works
Thermodynamic stability and negative thermal expansion of hexagonal and cubic ices
Tanaka, H. (1998) · The Journal of Chemical Physics · doi:10.1063/1.475897 · Cited by 76 · see citing works
Self-citation
Dielectric spectra of mono- and disaccharide aqueous solutions
Fuchs, K., & Kaatze, U. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1463426 · Cited by 75 · see citing works
Molecular Dynamics Investigation of the Influence of the Hydrogen Bond Networks in Ethanol/Water Mixtures on Dielectric Spectra
Cardona, J., Sweatman, M. B., & Lue, L. (2018) · The Journal of Physical Chemistry B · doi:10.1021/acs.jpcb.7b12220 · Cited by 71 · see citing works
Composition-dependent dynamical structures of 1-propanol–water mixtures determined by dynamical dielectric properties
Sato, T., Chiba, A., & Nozaki, R. (2000) · The Journal of Chemical Physics · doi:10.1063/1.1321767 · Cited by 67 · see citing works
Raman spectra of low- and high-density amorphous ices
Kanno, H., Tomikawa, K., & Mishima, O. (1998) · Chemical Physics Letters · doi:10.1016/s0009-2614(98)00813-6 · Cited by 64 · see citing works
Structured Crowding and Its Effects on Enzyme Catalysis
Ma, B., & Nussinov, R. (2013) · Topics in current chemistry · doi:10.1007/128_2012_316 · Cited by 63 · see citing works
Liquid polyamorphism: Possible relation to the anomalous behaviour of water
Stanley, E., Kumar, P., Franzese, G., Xu, L., Yan, Z., Mazza, M. G., Buldyrev, S. V., Chen, S. H., & Mallamace, F. (2008) · The European Physical Journal Special Topics · doi:10.1140/epjst/e2008-00746-3 · Cited by 63 · see citing works
Dielectric Properties of Alkanediol/Water Mixtures
Wang, F., Pottel, R., & Kaatze, U. (1997) · The Journal of Physical Chemistry B · doi:10.1021/jp963422x · Cited by 63 · see citing works
Translational and orientational dynamics of a water cluster (H2O)108 and liquid water: Analysis of neutron scattering and depolarized light scattering
Saito, S., & Ohmine, I. (1995) · The Journal of Chemical Physics · doi:10.1063/1.468580 · Cited by 63 · see citing works
Self-citation
Broadband Dielectric Study of Dynamics of Polymer and Solvent in Poly(vinyl pyrrolidone)/Normal Alcohol Mixtures
Shinyashiki, N., Imoto, D., & Yagihara, S. (2007) · The Journal of Physical Chemistry B · doi:10.1021/jp065414e · Cited by 57 · see citing works
Dielectric Spectroscopy of Hydrogen Bond Dynamics and Microheterogenity of Water + Dioxane Mixtures
Schrödle, S., Hefter, G. T., & Buchner, R. (2007) · The Journal of Physical Chemistry B · doi:10.1021/jp0713413 · Cited by 56 · see citing works
Photon echo measurements in liquids: Numerical calculations with model systems
Cho, M., & Fleming, G. R. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464114 · Cited by 56 · see citing works
Confined water in hydrophobic nanopores: Dynamics of freezing into bilayer ice
Slovák, J., Koga, K., Tanaka, H., & Zeng, X. C. (1999) · Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics · doi:10.1103/physreve.60.5833 · Cited by 53 · see citing works
Self-citation
A Novel Microemulsion Phase Transition: Toward the Elucidation of Third-Phase Formation in Spent Nuclear Fuel Reprocessing
Mu, J., Motokawa, R., Akutsu, K., Nishitsuji, S., & Masters, A. J. (2017) · The Journal of Physical Chemistry B · doi:10.1021/acs.jpcb.7b08515 · Cited by 51 · see citing works
Hydrophobic hydration of inert gases: Thermodynamic properties, inherent structures, and normal-mode analysis
Tanaka, H., & Nakanishi, K. (1991) · The Journal of Chemical Physics · doi:10.1063/1.460822 · Cited by 51 · see citing works
Self-citation
Hydrogen Bonding and Chain Conformational Isomerization of Alcohols Probed by Ultrasonic Absorption and Shear Impedance Spectrometry
Behrends, R. E., & Kaatze, U. (2001) · The Journal of Physical Chemistry A · doi:10.1021/jp0103777 · Cited by 50 · see citing works
Fluctuations and Relaxation Dynamics of Liquid Water Revealed by Linear and Nonlinear Spectroscopy
Yagasaki, T., & Saito, S. (2012) · Annual Review of Physical Chemistry · doi:10.1146/annurev-physchem-040412-110150 · Cited by 50 · see citing works
Photo-induced reactions of CH2I2 in solution studied by the ultrafast transient absorption spectroscopy
Saitow, K., Naitoh, Y., Tominaga, K., & Yoshihara, K. (1996) · Chemical Physics Letters · doi:10.1016/s0009-2614(96)01116-5 · Cited by 50 · see citing works
Potential energy landscape of finite-size mean-field models for glasses
Crisanti, A., & Ritort, F. (2000) · Europhysics Letters (EPL) · doi:10.1209/epl/i2000-00524-7 · Cited by 49 · see citing works
Dynamics and relaxation of an intermediate size water cluster (H2O)108
Saito, S., & Ohmine, I. (1994) · The Journal of Chemical Physics · doi:10.1063/1.467321 · Cited by 49 · see citing works
Self-citation
Bound water: Evidence from and implications for the dielectric properties of aqueous solutions
Kaatze, U. (2011) · Journal of Molecular Liquids · doi:10.1016/j.molliq.2011.06.012 · Cited by 48 · see citing works
Structures and phase transitions of amorphous ices
Okabe, I., Tanaka, H., & Nakanishi, K. (1996) · Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics · doi:10.1103/physreve.53.2638 · Cited by 48 · see citing works
Self-citation
Dielectric Relaxation Spectrometry of Mixtures of Water with Isopropoxy- and Isobutoxyethanol. Comparison to Unbranched Poly(ethylene glycol) Monoalkyl Ethers
Kaatze, U., Kettler, M., & Pottel, R. (1996) · The Journal of Physical Chemistry · doi:10.1021/jp9523783 · Cited by 48 · see citing works
Dielectric spectroscopy of aqueous solutions. Hydration phenomena and hydrogen-bonded networks
Kaatze, U. (1993) · Journal of Molecular Liquids · doi:10.1016/0167-7322(93)80020-v · Cited by 46 · see citing works
Perturbational view of inherent structures in water
Stillinger, F. H., & Head-Gordon, T. L. (1993) · Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics · doi:10.1103/physreve.47.2484 · Cited by 45 · see citing works
Nature of self-diffusion and viscosity in supercooled liquid water
Lokotosh, T. V., Magazù, S., Maisano, G., & Malomuzh, N. P. (2000) · Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics · doi:10.1103/physreve.62.3572 · Cited by 43 · see citing works
Glassy interfacial dynamics of Ni nanoparticles: part I Colored noise, dynamic heterogeneity and collective atomic motion
Zhang, H., & Douglas, J. F. (2012) · Soft Matter · doi:10.1039/c2sm26789f · Cited by 43 · see citing works
Composition-dependent dynamical structures of monohydric alcohol-water mixtures studied by microwave dielectric analysis
Sato, T., Chiba, A., & Nozaki, R. (2002) · Journal of Molecular Liquids · doi:10.1016/s0167-7322(01)00357-9 · Cited by 43 · see citing works
Kinetic processes in the liquid phase studied by high-frequency permittivity measurements
Buchner, R., & Barthel, J. M. G. (1995) · Journal of Molecular Liquids · doi:10.1016/0167-7322(95)92021-3 · Cited by 43 · see citing works
Dielectric properties of organic solute/water mixtures. Hydrophobic hydration and relaxation
Kaatze, U., & Pottel, R. (1992) · Journal of Molecular Liquids · doi:10.1016/0167-7322(92)80103-o · Cited by 39 · see citing works
Role of hydrogen-bond cooperativity and free-volume fluctuations in the non-Arrhenius behavior of water self-diffusion: A continuity-of-states model
Lamanna, R., Delmelle, M., & Cannistraro, S. (1994) · Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics · doi:10.1103/physreve.49.2841 · Cited by 39 · see citing works
Rearrangement dynamics of the hydrogen-bonded network of clathrate hydrates encaging polar guest
Koga, K., & Tanaka, H. (1996) · The Journal of Chemical Physics · doi:10.1063/1.470897 · Cited by 38 · see citing works
Self-citation
Identification of two distinct structural and dynamical domains in an amorphous water cluster
Buch, V. (1990) · The Journal of Chemical Physics · doi:10.1063/1.458902 · Cited by 37 · see citing works
Molecular dynamics simulations of stretched water: Local structure and spectral signatures
Parker, M. E., & Heyes, D. M. (1998) · The Journal of Chemical Physics · doi:10.1063/1.476350 · Cited by 35 · see citing works
Augmented stability of hydrogen clathrate hydrates by weakly polar molecules
Nakayama, T., Koga, K., & Tanaka, H. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3271341 · Cited by 34 · see citing works
Self-citation
Picosecond Dynamics and Microheterogenity of Water + Dioxane Mixtures
Schrödle, S., Fischer, B. M., Helm, H., & Buchner, R. (2007) · The Journal of Physical Chemistry A · doi:10.1021/jp070580n · Cited by 33 · see citing works
Dielectric and structural relaxation in water and some monohydric alcohols
Kaatze, U. (2017) · The Journal of Chemical Physics · doi:10.1063/1.4991850 · Cited by 32 · see citing works
Comparative Molecular Dynamics Study on Tri-n-butyl Phosphate in Organic and Aqueous Environments and Its Relevance to Nuclear Extraction Processes
Mu, J., Motokawa, R., Williams, C. D., Akutsu, K., Nishitsuji, S., & Masters, A. J. (2016) · The Journal of Physical Chemistry B · doi:10.1021/acs.jpcb.6b00781 · Cited by 31 · see citing works
Water, the special liquid
Kaatze, U. (2018) · Journal of Molecular Liquids · doi:10.1016/j.molliq.2018.03.038 · Cited by 31 · see citing works
The collective burst mechanism of angular jumps in liquid water
Offei-Danso, A., Morzan, U. N., Rodríguez, Á., Hassanali, A. A., & Jelić, A. (2023) · Nature Communications · doi:10.1038/s41467-023-37069-9 · Cited by 31 · see citing works

Large local energy fluctuations in water
Tanaka, H., & Ohmine, I. (1987) · The Journal of Chemical Physics · doi:10.1063/1.453487 · Cited by 144 · see citing works
Self-citation
Relaxations, Fluctuations, Phase Transitions and Chemical Reactions in Liquid Water
Ohmine, I., & Sasai, M. (1991) · Progress of Theoretical Physics Supplement · doi:10.1143/ptps.103.61 · Cited by 21 · see citing works
Self-citation
Potential energy surfaces for water dynamics. II. Vibrational mode excitations, mixing, and relaxations
Ohmine, I., & Tanaka, H. (1990) · The Journal of Chemical Physics · doi:10.1063/1.459344 · Cited by 84 · see citing works
Self-citation
Unsupervised Learning of the Structure and Dynamics of Liquid Water
Offei-Danso, A. (2022) · SDL
Growth and collapse of structural patterns in the hydrogen bond network in liquid water
Shiratani, E., & Sasai, M. (1996) · The Journal of Chemical Physics · doi:10.1063/1.471475 · Cited by 179 · see citing works

Authors: Ohmine, I., Tanaka, H., & Wolynes, P. G.
Affiliations: Institute for Molecular Science (JP)
Kyoto University (JP)
University of Illinois Urbana-Champaign (US)
ORCID: Tanaka, Hideki
Wolynes, Peter G.
Venue: The Journal of Chemical Physics
Publisher: AIP Publishing
Published: 1988-11-01
Volume: 89
Issue: 9
Pages: 5852-5860
ISSN: 0021-9606 (ISSN-L)
1089-7690
DOI: 10.1063/1.455536
OpenAlex: W1976062239
Cited by: 216
References: 58
Citations by year: 2026: 4 · 2025: 3 · 2024: 2 · 2023: 3 · 2022: 2 · 2021: 4 · 2020: 3 · 2019: 3 · 2018: 3 · 2017: 3 · 2016: 6 · 2015: 3 · 2014: 3 · 2013: 1 · 2012: 3
FWCI: 5.22
Type: journal article
Language: en
Open access: closed
Locations: The Journal of Chemical Physics (publishedVersion)
Funders: University of Illinois at Urbana-Champaign
Topics: Physical Sciences › Materials Science › Materials Chemistry › Material Dynamics and Properties
Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Spectroscopy and Quantum Chemical Studies
Physical Sciences › Earth and Planetary Sciences › Atmospheric Science › nanoparticles nucleation surface interactions
Keywords: liquid water, cooperative motion, inherent structures, collective molecular motion, normal modes

About these checks

Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.

Statistics and arithmetic are recomputed, not judged.

Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.

What counts as a claim ›How we measure confidence ›How we check this ›

Are you an author, or do you see a problem with this page? Request a review

Large local energy fluctuations in water. II. Cooperative motions and fluctuations

Abstract

Integrity signals

Claims the paper makes

Claims other papers make about this one

Cites

Cited by

Related

Record

About these checks