DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Low Temperature Kinetics of the First Steps of Water Cluster Formation

Authors:
; ; ; ; ; ; ;
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1242328
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Name: Physical Review Letters Journal Volume: 116 Journal Issue: 11; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Bourgalais, J., Roussel, V., Capron, M., Benidar, A., Jasper, A. W., Klippenstein, S. J., Biennier, L., and Le Picard, S. D. Low Temperature Kinetics of the First Steps of Water Cluster Formation. United States: N. p., 2016. Web. doi:10.1103/PhysRevLett.116.113401.
Bourgalais, J., Roussel, V., Capron, M., Benidar, A., Jasper, A. W., Klippenstein, S. J., Biennier, L., & Le Picard, S. D. Low Temperature Kinetics of the First Steps of Water Cluster Formation. United States. https://doi.org/10.1103/PhysRevLett.116.113401
Bourgalais, J., Roussel, V., Capron, M., Benidar, A., Jasper, A. W., Klippenstein, S. J., Biennier, L., and Le Picard, S. D. Thu . "Low Temperature Kinetics of the First Steps of Water Cluster Formation". United States. https://doi.org/10.1103/PhysRevLett.116.113401.
@article{osti_1242328,
title = {Low Temperature Kinetics of the First Steps of Water Cluster Formation},
author = {Bourgalais, J. and Roussel, V. and Capron, M. and Benidar, A. and Jasper, A. W. and Klippenstein, S. J. and Biennier, L. and Le Picard, S. D.},
abstractNote = {},
doi = {10.1103/PhysRevLett.116.113401},
journal = {Physical Review Letters},
number = 11,
volume = 116,
place = {United States},
year = {Thu Mar 17 00:00:00 EDT 2016},
month = {Thu Mar 17 00:00:00 EDT 2016}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1103/PhysRevLett.116.113401

Citation Metrics:
Cited by: 24 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Dynamical Nucleation Theory: A New Molecular Approach to Vapor-Liquid Nucleation
journal, April 1999

  • Schenter, Gregory K.; Kathmann, Shawn M.; Garrett, Bruce C.
  • Physical Review Letters, Vol. 82, Issue 17
  • DOI: 10.1103/PhysRevLett.82.3484

Nucleation and Growth of Nanoparticles in the Atmosphere
journal, November 2011

  • Zhang, Renyi; Khalizov, Alexei; Wang, Lin
  • Chemical Reviews, Vol. 112, Issue 3
  • DOI: 10.1021/cr2001756

Development of transferable interaction models for water. II. Accurate energetics of the first few water clusters from first principles
journal, January 2002

  • Xantheas, Sotiris S.; Burnham, Christian J.; Harrison, Robert J.
  • The Journal of Chemical Physics, Vol. 116, Issue 4
  • DOI: 10.1063/1.1423941

Large scale molecular dynamics simulations of homogeneous nucleation
journal, August 2013

  • Diemand, Jürg; Angélil, Raymond; Tanaka, Kyoko K.
  • The Journal of Chemical Physics, Vol. 139, Issue 7
  • DOI: 10.1063/1.4818639

Communication: Determination of the bond dissociation energy ( D 0 ) of the water dimer, (H 2 O) 2 , by velocity map imaging
journal, June 2011

  • Rocher-Casterline, Blithe E.; Ch'ng, Lee C.; Mollner, Andrew K.
  • The Journal of Chemical Physics, Vol. 134, Issue 21
  • DOI: 10.1063/1.3598339

CCSDTQ Optimized Geometry of Water Dimer
journal, November 2012

  • Lane, Joseph R.
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 1
  • DOI: 10.1021/ct300832f

Understanding the sensitivity of nucleation kinetics: A case study on water
journal, January 2002

  • Kathmann, Shawn M.; Schenter, Gregory K.; Garrett, Bruce C.
  • The Journal of Chemical Physics, Vol. 116, Issue 12
  • DOI: 10.1063/1.1451059

Getting down to the Fundamentals of Hydrogen Bonding: Anharmonic Vibrational Frequencies of (HF) 2 and (H 2 O) 2 from Ab Initio Electronic Structure Computations
journal, November 2014

  • Howard, J. Coleman; Gray, Jessica L.; Hardwick, Amanda J.
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 12
  • DOI: 10.1021/ct500860v

Aggregation of water molecules: Atmospheric implications
journal, October 2000

  • Evans, Glenn T.; Vaida, Veronica
  • The Journal of Chemical Physics, Vol. 113, Issue 16
  • DOI: 10.1063/1.1310601

Molecular dynamics simulations of the nucleation of water: Determining the sticking probability and formation energy of a cluster
journal, March 2014

  • Tanaka, Kyoko K.; Kawano, Akio; Tanaka, Hidekazu
  • The Journal of Chemical Physics, Vol. 140, Issue 11
  • DOI: 10.1063/1.4867909

Predictive Theory for Hydrogen Atom−Hydrocarbon Radical Association Kinetics
journal, June 2005

  • Harding, Lawrence B.; Georgievskii, Yuri; Klippenstein, Stephen J.
  • The Journal of Physical Chemistry A, Vol. 109, Issue 21
  • DOI: 10.1021/jp0508608

Theory of thermal unimolecular reactions at low pressures. I. Solutions of the master equation
journal, June 1977

  • Troe, J.
  • The Journal of Chemical Physics, Vol. 66, Issue 11
  • DOI: 10.1063/1.433837

Understanding the chemical physics of nucleation
journal, December 2005


Equilibrium Constant for Water Dimerization:  Analysis of the Partition Function for a Weakly Bound System
journal, February 2002

  • Schenter, Gregory K.; Kathmann, Shawn M.; Garrett, Bruce C.
  • The Journal of Physical Chemistry A, Vol. 106, Issue 8
  • DOI: 10.1021/jp0129131

Variational optimizations in the Rice–Ramsperger–Kassel–Marcus theory calculations for unimolecular dissociations with no reverse barrier
journal, January 1992

  • Klippenstein, Stephen J.
  • The Journal of Chemical Physics, Vol. 96, Issue 1
  • DOI: 10.1063/1.462472

Water clusters: Contributions of binding energy and entropy to stability
journal, November 1993

  • Shi, Z.; Ford, J. V.; Wei, S.
  • The Journal of Chemical Physics, Vol. 99, Issue 10
  • DOI: 10.1063/1.465678

Monte Carlo simulations of critical cluster sizes and nucleation rates of water
journal, July 2004

  • Merikanto, Joonas; Vehkamäki, Hanna; Zapadinsky, Evgeni
  • The Journal of Chemical Physics, Vol. 121, Issue 2
  • DOI: 10.1063/1.1740754

Binary condensation in a supersonic nozzle
journal, November 2000

  • Wyslouzil, Barbara E.; Heath, Christopher H.; Cheung, Janice L.
  • The Journal of Chemical Physics, Vol. 113, Issue 17
  • DOI: 10.1063/1.1312274

Lennard–Jones parameters for combustion and chemical kinetics modeling from full-dimensional intermolecular potentials
journal, January 2014


Exploring the Role of PAHs in the Formation of Soot: Pyrene Dimerization
journal, September 2010

  • Sabbah, Hassan; Biennier, Ludovic; Klippenstein, Stephen J.
  • The Journal of Physical Chemistry Letters, Vol. 1, Issue 19
  • DOI: 10.1021/jz101033t

Femtosecond photoionization of (H2O)n and (D2O)n clusters
journal, July 1999

  • Radi, P. P.; Beaud, P.; Franzke, D.
  • The Journal of Chemical Physics, Vol. 111, Issue 2
  • DOI: 10.1063/1.479330

Laboratory measurement of water nucleation using a laminar flow tube reactor
journal, June 2002

  • Mikheev, Vladimir B.; Irving, Patricia M.; Laulainen, Nels S.
  • The Journal of Chemical Physics, Vol. 116, Issue 24
  • DOI: 10.1063/1.1480274

Design and testing of axisymmetric nozzles for ion-molecule reaction studies between 20 °K and 160 °K
journal, January 1985

  • Dupeyrat, G.; Marquette, J. B.; Rowe, B. R.
  • Physics of Fluids, Vol. 28, Issue 5
  • DOI: 10.1063/1.865010

Dynamics and fragmentation of van der Waals clusters: (H2O)n, (CH3OH)n, and (NH3)n upon ionization by a 26.5eV soft x-ray laser
journal, June 2006

  • Dong, F.; Heinbuch, S.; Rocca, J. J.
  • The Journal of Chemical Physics, Vol. 124, Issue 22
  • DOI: 10.1063/1.2202314

Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H 2 O) n , n = 2–6, and several hexamer local minima at the CCSD(T) level of theory
journal, September 2013

  • Miliordos, Evangelos; Aprà, Edoardo; Xantheas, Sotiris S.
  • The Journal of Chemical Physics, Vol. 139, Issue 11
  • DOI: 10.1063/1.4820448

Thermodynamics and kinetics of atmospheric aerosol particle formation and growth
journal, January 2012

  • Vehkamäki, Hanna; Riipinen, Ilona
  • Chemical Society Reviews, Vol. 41, Issue 15
  • DOI: 10.1039/c2cs00002d

Nucleation rates of water and heavy water using equations of state
journal, November 2004

  • Obeidat, Abdalla; Li, Jin-Song; Wilemski, Gerald
  • The Journal of Chemical Physics, Vol. 121, Issue 19
  • DOI: 10.1063/1.1806400

Communication: Rigorous calculation of dissociation energies (D0) of the water trimer, (H2O)3 and (D2O)3
journal, October 2011

  • Wang, Yimin; Bowman, Joel M.
  • The Journal of Chemical Physics, Vol. 135, Issue 13
  • DOI: 10.1063/1.3647584

Doubly charged ion clusters
journal, August 1984


Water dimer equilibrium constant calculation: A quantum formulation including metastable states
journal, February 2014

  • Leforestier, Claude
  • The Journal of Chemical Physics, Vol. 140, Issue 7
  • DOI: 10.1063/1.4865339

A Simplex Method for Function Minimization
journal, January 1965


Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer
journal, April 2009

  • Shank, Alex; Wang, Yimin; Kaledin, Alexey
  • The Journal of Chemical Physics, Vol. 130, Issue 14
  • DOI: 10.1063/1.3112403

Anchoring the water dimer potential energy surface with explicitly correlated computations and focal point analyses
journal, January 2002

  • Tschumper, Gregory S.; Leininger, Matthew L.; Hoffman, Brian C.
  • The Journal of Chemical Physics, Vol. 116, Issue 2
  • DOI: 10.1063/1.1408302

Homogeneous water nucleation in a laminar flow diffusion chamber
journal, June 2010

  • Manka, Alexandra A.; Brus, David; Hyvärinen, Antti-Pekka
  • The Journal of Chemical Physics, Vol. 132, Issue 24
  • DOI: 10.1063/1.3427537

Predictive a priori pressure-dependent kinetics
journal, December 2014


Spectra of water dimer from a new ab initio potential with flexible monomers
journal, July 2012

  • Leforestier, Claude; Szalewicz, Krzysztof; van der Avoird, Ad
  • The Journal of Chemical Physics, Vol. 137, Issue 1
  • DOI: 10.1063/1.4722338

Experimental and Theoretical Investigations of the Dissociation Energy ( D 0 ) and Dynamics of the Water Trimer, (H 2 O) 3
journal, April 2013

  • Ch’ng, Lee C.; Samanta, Amit K.; Wang, Yimin
  • The Journal of Physical Chemistry A, Vol. 117, Issue 32
  • DOI: 10.1021/jp401155v

Variable reaction coordinate direct RRKM theory
journal, March 1997

  • Klippenstein, Stephen J.; Allen, Wesley D.
  • Berichte der Bunsengesellschaft für physikalische Chemie, Vol. 101, Issue 3
  • DOI: 10.1002/bbpc.19971010315

Dynamical benchmarks of the nucleation kinetics of water
journal, March 2002

  • Schenter, G. K.; Kathmann, S. M.; Garrett, B. C.
  • The Journal of Chemical Physics, Vol. 116, Issue 10
  • DOI: 10.1063/1.1448487

Master Equation Methods in Gas Phase Chemical Kinetics
journal, September 2006

  • Miller, James A.; Klippenstein, Stephen J.
  • The Journal of Physical Chemistry A, Vol. 110, Issue 36
  • DOI: 10.1021/jp062693x

Long-range transition state theory
journal, May 2005

  • Georgievskii, Yuri; Klippenstein, Stephen J.
  • The Journal of Chemical Physics, Vol. 122, Issue 19
  • DOI: 10.1063/1.1899603

Activation energies and potentials of mean force for water cluster evaporation
journal, February 2008

  • Kathmann, Shawn M.; Palmer, Bruce J.; Schenter, Gregory K.
  • The Journal of Chemical Physics, Vol. 128, Issue 6
  • DOI: 10.1063/1.2837282