A survey of atomic and molecular models

1970 ◽  
Vol 47 (1) ◽  
pp. 30 ◽  
Author(s):  
Arnold J. Gordon
Keyword(s):  
Molecular Models ◽  
Atomic And Molecular Models

scholarly journals The Concept of Law and Models in Chemistry

2014 ◽  
Vol 22 (S1) ◽  
pp. S50-S86 ◽  
Author(s):  
Martin Quack
Keyword(s):  
High Resolution ◽  
Historical Development ◽  
High Resolution Spectroscopy ◽  
Molecular Models ◽  
Basic Concepts ◽  
The Concept Of Law ◽  
Atomic And Molecular Models ◽  
Concept Of Law

After a brief introduction to the basic concepts including some questions of language, the first part of this paper provides a brief survey of the historical development of laws and models in Chemistry, in particular atomic and molecular models. In the second part this paper deals with the fundamental role of the observation of symmetry violations in physics and chemistry in understanding the most ‘fundamental laws’ and current efforts towards such studies by means of high resolution spectroscopy of molecules. We conclude with a brief discussion of the implications for current unsolved problems in astrophysics and biology.

Precise atomic and molecular models

1964 ◽  
Vol 41 (12) ◽  
pp. 656 ◽  
Author(s):  
Alan D. Adler ◽  
William J. Steele
Keyword(s):  
Molecular Models ◽  
Atomic And Molecular Models

Structural Determination of the Hydrofullerene C60D36 by Neutron Diffraction

1998 ◽  
Vol 54 (3) ◽  
pp. 345-350 ◽  
Author(s):  
L. E. Hall ◽  
D. R. McKenzie ◽  
R. L. Davis ◽  
M. I. Attalla ◽  
A. M. Vassallo
Keyword(s):  
Neutron Diffraction ◽  
Density Function ◽  
Diffraction Data ◽  
Fourier Transformation ◽  
Structural Determination ◽  
Molecular Models ◽  
Reduced Density ◽  
C Nmr

A mixture of C60D36 with 24.5 \pm 4.5% C60 by weight has been analysed by neutron diffraction techniques. The diffraction data was converted to a reduced density function G(r) by Fourier transformation. The C60 component of the G(r) was subtracted out. This enabled a comparison for five molecular models of C60D36, with symmetries T, Th , S 6 and two D 3 d isomers, with the experimental G(r). This specimen of C60D36 was found to be best described by a T symmetry isomer, in agreement with 13C NMR and IR data for C60H36 [Attalla et al. (1993). J. Phys. Chem. pp. 6329–6331].

scholarly journals Unveiling Carbon Dioxide and Ethanol Diffusion in Carbonated Water-Ethanol Mixtures by Molecular Dynamics Simulations

Molecules ◽  
2021 ◽  
Vol 26 (6) ◽  
pp. 1711
Author(s):  
Mohamed Ahmed Khaireh ◽  
Marie Angot ◽  
Clara Cilindre ◽  
Gérard Liger-Belair ◽  
David A. Bonhommeau
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Diffusion Coefficients ◽  
Hydrodynamic Radius ◽  
Md Simulations ◽  
Molecular Models ◽  
Experimental Values ◽  
Carbon Dioxide Co2 ◽  
Dynamics Simulations ◽  
Apparent Disagreement

The diffusion of carbon dioxide (CO2) and ethanol (EtOH) is a fundamental transport process behind the formation and growth of CO2 bubbles in sparkling beverages and the release of organoleptic compounds at the liquid free surface. In the present study, CO2 and EtOH diffusion coefficients are computed from molecular dynamics (MD) simulations and compared with experimental values derived from the Stokes-Einstein (SE) relation on the basis of viscometry experiments and hydrodynamic radii deduced from former nuclear magnetic resonance (NMR) measurements. These diffusion coefficients steadily increase with temperature and decrease as the concentration of ethanol rises. The agreement between theory and experiment is suitable for CO2. Theoretical EtOH diffusion coefficients tend to overestimate slightly experimental values, although the agreement can be improved by changing the hydrodynamic radius used to evaluate experimental diffusion coefficients. This apparent disagreement should not rely on limitations of the MD simulations nor on the approximations made to evaluate theoretical diffusion coefficients. Improvement of the molecular models, as well as additional NMR measurements on sparkling beverages at several temperatures and ethanol concentrations, would help solve this issue.

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