Adaptive umbrella sampling of the potential energy: modified updating procedure of the umbrella potential and application to peptide folding

1999 ◽  
Vol 101 (1-3) ◽  
pp. 62-66 ◽  
Author(s):  
Christian Bartels ◽  
Michael Schaefer ◽  
Martin Karplus
Keyword(s):  
Potential Energy ◽  
Umbrella Sampling ◽  
Peptide Folding ◽  
Updating Procedure

CO2 and CO monolayers on MgO(100) : LEED experiments and potential energy calculations

1994 ◽  
Vol 4 (6) ◽  
pp. 905-920 ◽  
Author(s):  
V. Panella ◽  
J. Suzanne ◽  
P. N. M. Hoang ◽  
C. Girardet
Keyword(s):  
Potential Energy ◽  
Energy Calculations ◽  
Potential Energy Calculations

POTENTIAL ENERGY CALCULATIONS ON POLYACETYLENE

1983 ◽  
Vol 44 (C3) ◽  
pp. C3-447-C3-450
Author(s):  
E. Cernia ◽  
L. D'Ilario ◽  
G. Nencini
Keyword(s):  
Potential Energy ◽  
Energy Calculations ◽  
Potential Energy Calculations

Low-Carbon Russia: Prospects after the Crisis

2009 ◽  
pp. 107-120 ◽  
Author(s):  
I. Bashmakov
Keyword(s):  
Economic Growth ◽  
Potential Energy ◽  
Greenhouse Gas Emissions ◽  
Greenhouse Gas ◽  
Low Carbon ◽  
Modeling Tools ◽  
Gas Emissions ◽  
Scenario Approach

On the eve of the worldwide negotiations of a new climate agreement in December 2009 in Copenhagen it is important to clearly understand what Russia can do to mitigate energy-related greenhouse gas emissions in the medium (until 2020) and in the long term (until 2050). The paper investigates this issue using modeling tools and scenario approach. It concludes that transition to the "Low-Carbon Russia" scenarios must be accomplished in 2020—2030 or sooner, not only to mitigate emissions, but to block potential energy shortages and its costliness which can hinder economic growth.

Теория гетерогенного катализа. Теория хемосорбции

2021 ◽  
Author(s):  
Василий Садовников
Keyword(s):  
Heterogeneous Catalysis ◽  
Potential Energy ◽  
Publishing House ◽  
Cell Number ◽  
Oil Refining ◽  
Lateral Interaction ◽  
Reaction Products ◽  
Crystal Face ◽  
Independent Particle ◽  
The Face

This monograph is a continuation of the monograph by V.V. Sadovnikov. Lateral interaction. Moscow 2006. Publishing house "Anta-Eco", 2006. ISBN 5-9730-0017-6. In this work, the foundations of the theory of heterogeneous catalysis and the theory of chemisorption are more easily formulated. The book consists of two parts, closely related to each other. These are the theoretical foundations of heterogeneous catalysis and chemisorption. In the theory of heterogeneous catalysis, an experiment is described in detail, which must be carried out in order to isolate the stages of a catalytic reaction, to find the stoichiometry of each of the stages. This experiment is based on the need to obtain the exact value of the specific surface area of the catalyst, the number of centers at which the reaction proceeds, and the output curves of each of the reaction products. The procedures for obtaining this data are described in detail. Equations are proposed and solved that allow calculating the kinetic parameters of the nonequilibrium stage and the thermodynamic parameters of the equilibrium stage. The description of the quantitative theory of chemisorption is based on the description of the motion of an atom along a crystal face. The axioms on which this mathematics should be based are formulated, the mathematical apparatus of the theory is written and the most detailed instructions on how to use it are presented. The first axiom: an atom, moving along the surface, is present only in places with minima of potential energy. The second axiom: the face of an atom is divided into cells, and the position of the atom on the surface of the face is set by one parameter: the cell number. The third axiom: the atom interacts with the surrounding material bodies only at the points of minimum potential energy. The fourth axiom: the solution of the equations is a map of the arrangement of atoms on the surface. The fifth axiom: quantitative equations are based on the concept of a statistically independent particle. The formation energies of these particles and their concentration are calculated by the developed program. The program based on these axioms allows you to simulate and calculate the interaction energies of atoms on any crystal face. The monograph is intended for students, post-graduate students and researchers studying work and working in petrochemistry and oil refining.

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