scholarly journals Structural evolution of α-quartz under high pressures and temperatures: a molecular dynamics study

1993 ◽  
Vol 49 (s1) ◽  
pp. c427-c427
Author(s):  
S. M. Sharma ◽  
M. S. Somayazulu ◽  
S. K. Sikka ◽  
S. L. Chaplot ◽  
R. Chidambaram
Keyword(s):  
Molecular Dynamics ◽  
High Pressures ◽  
Structural Evolution ◽  
High Pressures And Temperatures

scholarly journals I22: SAXS/WAXS beamline at Diamond Light Source – an overview of 10 years operation

2021 ◽  
Vol 28 (3) ◽  
Author(s):  
A. J. Smith ◽  
S. G. Alcock ◽  
L. S. Davidson ◽  
J. H. Emmins ◽  
J. C. Hiller Bardsley ◽  
...  
Keyword(s):  
Light Source ◽  
Soft Matter ◽  
Structural Investigation ◽  
Full Width Half Maximum ◽  
High Pressures ◽  
Materials Science ◽  
Extreme Environments ◽  
Structural Evolution ◽  
Insertion Device ◽  
High Pressures And Temperatures

Beamline I22 at Diamond Light Source is dedicated to the study of soft-matter systems from both biological and materials science. The beamline can operate in the range 3.7 keV to 22 keV for transmission SAXS and 14 keV to 20 keV for microfocus SAXS with beam sizes of 240 µm × 60 µm [full width half-maximum (FWHM) horizontal (H) × vertical (V)] at the sample for the main beamline, and approximately 10 µm × 10 µm for the dedicated microfocusing platform. There is a versatile sample platform for accommodating a range of facilities and user-developed sample environments. The high brilliance of the insertion device source on I22 allows structural investigation of materials under extreme environments (for example, fluid flow at high pressures and temperatures). I22 provides reliable access to millisecond data acquisition timescales, essential to understanding kinetic processes such as protein folding or structural evolution in polymers and colloids.

Molecular dynamics: some recent developments in classical and quantum mechanical simulation of minerals

1995 ◽  
Vol 59 (397) ◽  
pp. 597-605 ◽  
Author(s):  
Lidunka Vočadlo ◽  
Atul Patel ◽  
Geoffrey D. Price
Keyword(s):  
Molecular Dynamics ◽  
Finite Temperature ◽  
High Pressures ◽  
Current Status ◽  
Quantum Mechanical ◽  
Empirical Potentials ◽  
Deep Interior ◽  
Recent Developments ◽  
High Pressures And Temperatures ◽  
Dynamics Simulations

AbstractWe review some of the most recent developments in classical and quantum mechanical molecular dynamics simulations, in particular as applied to Earth-forming phases at conditions prevalent in the Earth's deep interior. We pay special attention to the modelling of high pressures and temperatures, elucidating the problems associated with both the classical and quantum approaches in view of the empirical potentials required for the former, and the limitations of finite temperature calculations for the latter. We show the current status of such calculations for major phases such as MgSiO3 perovskite.

scholarly journals Structural evolution, strain and elasticity of perovskites at high pressures and temperatures

2006 ◽  
Vol 101 (3) ◽  
pp. 95-109 ◽  
Author(s):  
Michael A. CARPENTER ◽  
Peter SONDERGELD ◽  
Baosheng LI ◽  
Robert C. LIEBERMANN ◽  
Joanna W. WALSH ◽  
...  
Keyword(s):  
High Pressures ◽  
Structural Evolution ◽  
High Pressures And Temperatures

Wide-range equations of state for organic liquids

2007 ◽  
Vol 5 ◽  
pp. 113-120 ◽  
Author(s):  
R.Kh. Bolotnova
Keyword(s):  
High Pressures ◽  
Equations Of State ◽  
Organic Liquids ◽  
Liquid Phases ◽  
Wide Range ◽  
High Pressures And Temperatures

The method of construction the wide-range equations of state for organic liquids, describing the gas and liquid phases including dissociation and ionization which occurs during an intense collapse of steam bubbles and accompanied by ultra-high pressures and temperatures, is proposed.

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