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Drama in Dyanmics: Boom, Splash, and Speed.

DE2005835377

Publication Date	2004
Page Count	186
Abstract	The full nature of chemistry and physics cannot be captured by static calculations alone. Dynamics calculations allow the simulation of time-dependent phenomena. This facilitates both comparisons with experimental data and the prediction and interpretation of details not easily obtainable from experiments. Simulations thus provide a direct link between theory and experiment, between microscopic details of a system and macroscopic observed properties. Many types of dynamics calculations exist. The most important distinction between the methods and the decision of which method to use can be described in terms of the size and type of molecule/reaction under consideration and the type and level of accuracy required in the final properties of interest. These considerations must be balanced with available computational codes and resources as simulations to mimic 'real-life' may require many time steps. As indicated in the title, the theme of this thesis is dynamics. The goal is to utilize the best type of dynamics for the system under study while trying to perform dynamics in the most accurate way possible. As a quantum chemist, this involves some level of first principles calculations by default. Very accurate calculations of small molecules and molecular systems are now possible with relatively high-level ab initio quantum chemistry. For example, a quantum chemical potential energy surface (PES) can be developed 'on-the-fly' with dynamic reaction path (DRP) methods. In this way a classical trajectory is developed without prior knowledge of the PES. In order to treat solvation processes and the condensed phase, large numbers of molecules are required, especially in predicting bulk behavior.
Keywords	Chemical reactions Physical chemistry Configuration Electronic structure Forecasting Functionals Interpolation Photochemical reactions Photosynthesis Potential energy Solutes Solvation Solvents Spatial distribution Velocity Atmospheric chemistry
Source Agency	Technical Information Center Oak Ridge Tennessee
Corporate Authors	Iowa State Univ., Ames.; Department of Energy, Washington, DC.
Supplemental Notes	Sponsored by Department of Energy, Washington, DC.
Document Type	Thesis
NTIS Issue Number	200524

Drama in Dyanmics: Boom, Splash, and Speed.

Drama in Dyanmics: Boom, Splash, and Speed.
DE2005835377

Publication Date	2004
Page Count	186
Abstract	The full nature of chemistry and physics cannot be captured by static calculations alone. Dynamics calculations allow the simulation of time-dependent phenomena. This facilitates both comparisons with experimental data and the prediction and interpretation of details not easily obtainable from experiments. Simulations thus provide a direct link between theory and experiment, between microscopic details of a system and macroscopic observed properties. Many types of dynamics calculations exist. The most important distinction between the methods and the decision of which method to use can be described in terms of the size and type of molecule/reaction under consideration and the type and level of accuracy required in the final properties of interest. These considerations must be balanced with available computational codes and resources as simulations to mimic 'real-life' may require many time steps. As indicated in the title, the theme of this thesis is dynamics. The goal is to utilize the best type of dynamics for the system under study while trying to perform dynamics in the most accurate way possible. As a quantum chemist, this involves some level of first principles calculations by default. Very accurate calculations of small molecules and molecular systems are now possible with relatively high-level ab initio quantum chemistry. For example, a quantum chemical potential energy surface (PES) can be developed 'on-the-fly' with dynamic reaction path (DRP) methods. In this way a classical trajectory is developed without prior knowledge of the PES. In order to treat solvation processes and the condensed phase, large numbers of molecules are required, especially in predicting bulk behavior.
Keywords	Chemical reactions Physical chemistry Configuration Electronic structure Forecasting Functionals Interpolation Photochemical reactions Photosynthesis Potential energy Solutes Solvation Solvents Spatial distribution Velocity Atmospheric chemistry
Source Agency	Technical Information Center Oak Ridge Tennessee
Corporate Authors	Iowa State Univ., Ames.; Department of Energy, Washington, DC.
Supplemental Notes	Sponsored by Department of Energy, Washington, DC.
Document Type	Thesis
NTIS Issue Number	200524