Journal ArticleDOI
Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water.
Reads0
Chats0
TLDR
The new model is able to produce results of similar quality with the previous versions for the structures and energetics of water clusters as well as structural and thermodynamic properties of liquid water evaluated with classical and converged quantum statistical mechanical atomistic simulations.Abstract:
We present a new parametrization of the flexible, polarizable Thole-type model for water [J. Chem. Phys. 116, 5115 (2002); J. Phys. Chem. A 110, 4100 (2006)], with emphasis in describing the vibrational spectra of both water clusters and liquid water. The new model is able to produce results of similar quality with the previous versions for the structures and energetics of water clusters as well as structural and thermodynamic properties of liquid water evaluated with classical and converged quantum statistical mechanical atomistic simulations. At the same time it yields accurate redshifts for the OH vibrational stretches of both water clusters and liquid water.read more
Citations
More filters
Journal ArticleDOI
Water stability and adsorption in metal-organic frameworks.
Journal ArticleDOI
Simulating water with rigid non-polarizable models: a general perspective
Carlos Vega,José L. F. Abascal +1 more
TL;DR: A test is proposed in which 17 properties of water, from the vapour and liquid to the solid phases, are taken into account to evaluate the performance of a water model, being quantitative and selecting properties from all phases of water can be useful in the future to identify progress in the modelling of water.
Journal ArticleDOI
Perspective: How good is DFT for water?
TL;DR: In this article, a review of Kohn-Sham density functional theory for describing aqueous systems of all kinds, including those important in chemistry, surface science, biology, and the earth sciences, is presented.
Journal ArticleDOI
Competing quantum effects in the dynamics of a flexible water model
TL;DR: A new simple point charge model for liquid water, q-TIP4P/F, is introduced, in which the O-H stretches are described by Morse-type functions, and it is found that quantum mechanical fluctuations increase the rates of translational diffusion and orientational relaxation in the model by a factor of around 1.15.
Journal ArticleDOI
Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges
Michele Ceriotti,Wei Fang,Peter G. Kusalik,Ross H. McKenzie,Angelos Michaelides,Miguel A. Morales,Thomas E. Markland +6 more
TL;DR: The latest major developments in simulation algorithms and theory that have enabled the efficient inclusion of nuclear quantum effects in molecular simulations, permitting their combination with on-the-fly evaluation of the potential energy surface using electronic structure theory are reviewed.
References
More filters
Journal ArticleDOI
Comparison of simple potential functions for simulating liquid water
TL;DR: In this article, the authors compared the Bernal Fowler (BF), SPC, ST2, TIPS2, TIP3P, and TIP4P potential functions for liquid water in the NPT ensemble at 25°C and 1 atm.
Book
Computer Simulation of Liquids
Michael P. Allen,D. J. Tildesley +1 more
TL;DR: In this paper, the gear predictor -corrector is used to calculate forces and torques in a non-equilibrium molecular dynamics simulation using Monte Carlo methods. But it is not suitable for the gear prediction problem.
Journal ArticleDOI
The missing term in effective pair potentials
TL;DR: On the other hand, in this paper, a superparamagnetically collapsed Mossbauer spectrum is obtained for carbon with fewer active sites, and these particles sinter and carburize in a manner more similar to that of Fe particles supported on graphite.
Journal ArticleDOI
A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters
TL;DR: In this article, a molecular dynamics computer simulation method for calculating equilibrium constants for the formation of physical clusters of molecules is presented, which is based on Hill's formal theory of physical clustering.
A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters
TL;DR: In this paper, the authors present a molecular dynamics computer simulation method for calculating equilibrium constants for the formation of physical clusters of molecules based on Hill's formal theory of physical clustering, which is used to calculate the average potential energy of a cluster of molecules as a function of temperature and the equilibrium constants are calculated from the integral of the energy with respect to reciprocal temperature.
Related Papers (5)
A general purpose model for the condensed phases of water: TIP4P/2005
José L. F. Abascal,Carlos Vega +1 more