Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Influence of Long-Range Forces on the Transition States and Dynamics of NaCl Ion-Pair Dissociation in Water

Journal Article · · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
 [1];  [2];  [3];  [3]
  1. Biophysics Program and Institute for Physical Science and Technology, University of Maryland, College Park, Maryland 20742, United States
  2. Chemical Physics Program and Institute for Physical Science and Technology, University of Maryland, College Park, Maryland 20742, United States
  3. Department of Chemistry and Biochemistry and Institute for Physical Science and Technology, University of Maryland, College Park, Maryland 20742, United States
+ Show Author Affiliations

Not provided.

Research Organization:
Univ. of Maryland, College Park, MD (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0021009
OSTI ID:
1977986
Journal Information:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Vol. 126, Issue 2; ISSN 1520-6106
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (35)

Water Mediation in Protein Folding and Molecular Recognition journal June 2006
Dominant forces in protein folding journal August 1990
Water-mediated ion-ion interactions are enhanced at the water vapor-liquid interface journal June 2014
Nucleation processes of nanobubbles at a solid/water interface journal April 2016
Computer Simulation of Liquids book June 2017
Molecular dynamics simulations of water with Ewald summation for the long range electrostatic interactions journal April 1991
A smooth particle mesh Ewald method journal November 1995
Scaling of Multimillion-Atom Biological Molecular Dynamics Simulation on a Petascale Supercomputer journal August 2009
Optimizing fine-grained communication in a biomolecular simulation application on Cray XK6
  • Sun, Yanhua; Zheng, Gengbin; Mei, Chao
  • 2012 SC - International Conference for High Performance Computing, Networking, Storage and Analysis, 2012 International Conference for High Performance Computing, Networking, Storage and Analysis https://doi.org/10.1109/SC.2012.87
conference November 2012
Computer simulations of NaCl association in polarizable water journal March 1994
Kinetic Pathways of Ion Pair Dissociation in Water journal May 1999
Toward the Mechanism of Ionic Dissociation in Water journal November 2012
Transmission Coefficients, Committors, and Solvent Coordinates in Ion-Pair Dissociation journal January 2014
Distinct dissociation kinetics between ion pairs: Solvent-coordinate free-energy landscape analysis journal July 2015
T RANSITION P ATH S AMPLING : Throwing Ropes Over Rough Mountain Passes, in the Dark journal October 2002
Connecting Systems with Short and Long Ranged Interactions:  Local Molecular Field Theory for Ionic Fluids journal October 2004
Local molecular field theory for effective attractions between like charged objects in systems with strong Coulomb interactions journal May 2006
Interplay of local hydrogen-bonding and long-ranged dipolar forces in simulations of confined water journal December 2008
Local molecular field theory for the treatment of electrostatics journal November 2008
C ONNECTING L OCAL S TRUCTURE TO I NTERFACE F ORMATION : A Molecular Scale van der Waals Theory of Nonuniform Liquids journal October 2002
Role of Repulsive Forces in Determining the Equilibrium Structure of Simple Liquids journal June 1971
State predictive information bottleneck journal April 2021
Deconstructing Classical Water Models at Interfaces and in Bulk journal August 2011
Short solvent model for ion correlations and hydrophobic association journal January 2020
Past–future information bottleneck for sampling molecular reaction coordinate simultaneously with thermodynamics and kinetics journal August 2019
Van der Waals Picture of Liquids, Solids, and Phase Transformations journal May 1983
Water Lone Pair Delocalization in Classical and Quantum Descriptions of the Hydration of Model Ions journal October 2017
Reweighted autoencoded variational Bayes for enhanced sampling (RAVE) journal August 2018
Ueber die Anwendung des Satzes vom Virial in der kinetischen Theorie der Gase journal January 1881
Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
A unified formulation of the constant temperature molecular dynamics methods journal July 1984
Constant pressure molecular dynamics for molecular systems journal December 1983
Assessing the Reliability of the Dynamics Reconstructed from Metadynamics journal March 2014
An approach for determining relative input parameter importance and significance in artificial neural networks journal June 2007
Dynamical aspects of the sodium(1+)-chloride ion pair association in water journal May 1992

Similar Records

Related Subjects

Chemistry