Molecular Dynamics for Reactions of Heterogeneous Catalysis

1991 ◽  
pp. 133-144 ◽  
Author(s):  
A. P. J. Jansen
Keyword(s):  
Molecular Dynamics ◽  
Heterogeneous Catalysis

Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis

2021 ◽  
Author(s):  
GiovanniMaria Piccini ◽  
Mal-Soon Lee ◽  
Simuck F. Yuk ◽  
Difan Zhang ◽  
Gregory Collinge ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Heterogeneous Catalysis ◽  
Ab Initio ◽  
Finite Temperature ◽  
Temperature Effects ◽  
Ab Initio Molecular Dynamics ◽  
Sampling Techniques ◽  
Enhanced Sampling ◽  
Catalytic Systems ◽  
Dynamics Simulations

Ab initio molecular dynamics simulations combined with enhanced sampling techniques are becoming widespread methods to investigate chemical phenomena in catalytic systems. These techniques automatically include finite temperature effects, anharmonicity, and...

STRUCTURE AND DYNAMICS OF SURFACES: INTRODUCTORY REMARKS

1990 ◽  
Vol 04 (04) ◽  
pp. 525-547
Author(s):  
W. SCHOMMERS
Keyword(s):  
Molecular Dynamics ◽  
Heterogeneous Catalysis ◽  
Surface Properties ◽  
Experimental Methods ◽  
Structure And Dynamics ◽  
Kinetic Oscillations ◽  
Molecular Dynamics Calculations ◽  
Electronic Surface ◽  
Dynamics Method

The relevance of the structure and dynamics of surfaces is discussed by means of some typical examples: effect of relaxation on electronic surface properties, heterogeneous catalysis, kinetic oscillations, etc. In the discussion of experimental methods we have restricted ourselves to brief remarks on the most interesting scattering methods. Some of the theoretical problems are discussed which arise in connection with the determination of the structure and dynamics of surfaces. The molecular dynamics method is introduced, and results of molecular dynamics calculations for krypton surfaces are given in more detail.

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