A note on scenarios of metastable water

2010 ◽  
Vol 75 (5) ◽  
pp. 593-605 ◽  
Author(s):  
Jan Jirsák ◽  
Ivo Nezbeda
Keyword(s):  
Computer Simulations ◽  
Equations Of State ◽  
Stability Limit ◽  
Spinodal Curve ◽  
Spinodal Line ◽  
Metastable Water

A recently developed molecular-based equations of state for water are analyzed with respect to the behavior of the liquid spinodal curve. It is shown that all of them yield the spinodal exhibiting a minimum in accordance with Speedy’s stability-limit conjecture and with the behavior predicted by the accurate (but purely empirical) IAPWS-95 equation. It means that the considered equations of state give consistent results but qualitatively different from those resulting from available computer simulations, which yield a monotonic spinodal line.

Equation of state for the detonation products of energetic materials

2021 ◽  
Vol 11 (8) ◽  
pp. 1269-1287
Author(s):  
Xiangyu Huo ◽  
Li Zhang ◽  
Mingli Yang
Keyword(s):  
Artificial Intelligence ◽  
High Pressure ◽  
Computer Simulations ◽  
Energetic Materials ◽  
Equations Of State ◽  
Experiment Study ◽  
Detonation Products ◽  
Main Approach ◽  
Practical Applications ◽  
Integrated Theory

Energetic materials (EMs) are one of the necessities in many military and civilian applications. Measuring the thermodynamic behaviors of detonation products of EMs at high temperature and high pressure, their equations of state (EOSs) not only serve as a basis in the design of novel materials, but also provide valuable information for their practical applications. The EOS study has a long history, but keeps moving all the time. Various EMs have been developed, the EOS of detonation products provides abundant information in the thermochemistry, hydromechanics and detonation physics, which in turn feedbacks the development of novel EMs and their EOSs. With the development of experimental techniques and computer simulations, many EOSs have been proposed for various explosives in recent years. While experiments keep their fundamental roles, integrated theory-experiment study has become the main approach to the EOS establishment for novel EMs. Moreover, computer simulations based on interatomic and/or intermolecular interaction will have great potential in the future when big data and artificial intelligence are introduced into the field.

Equations of state of MgSiO3-perovskite and MgO (periclase) from computer simulations

1996 ◽  
Vol 98 (1-2) ◽  
pp. 47-54 ◽  
Author(s):  
Anatoly B. Belonoshko ◽  
Leonid S. Dubrovinsky
Keyword(s):  
Computer Simulations ◽  
Equations Of State ◽  
Mgsio3 Perovskite

A comparison between four cubic equations of state in predicting the inversion curve and spinodal curve loci of methane

1996 ◽  
Vol 287 (1) ◽  
pp. 43-52 ◽  
Author(s):  
Naif A. Darwish ◽  
Shaheen A. Al-Muhtaseb
Keyword(s):  
Equations Of State ◽  
Spinodal Curve ◽  
Inversion Curve

Hydrodynamic fluctuations, nonequilibrium equations of state, and the shift of the spinodal line in polymer solutions under flow

1997 ◽  
Vol 56 (2) ◽  
pp. 1887-1890 ◽  
Author(s):  
M. Criado-Sancho ◽  
J. Casas-Vázquez ◽  
D. Jou
Keyword(s):  
Polymer Solutions ◽  
Equations Of State ◽  
Hydrodynamic Fluctuations ◽  
Spinodal Line

A High Resolution Study of G.P. Zones in Aluminum - 4.2 at % Silver

1982 ◽  
Vol 40 ◽  
pp. 722-723 ◽  
Author(s):  
R. Gronsky
Keyword(s):  
Electron Microscopy ◽  
Transmission Electron Microscopy ◽  
High Resolution ◽  
Computer Simulations ◽  
Structural Characteristics ◽  
X Ray Diffraction ◽  
X Ray ◽  
Transmission Electron ◽  
Resolution Study

The phenomenon of clustering in Al-Ag alloys has been extensively studied since the early work of Guinierl, wherein the pre-precipitation state was characterized as an assembly of spherical, ordered, silver-rich G.P. zones. Subsequent x-ray and TEM investigations yielded results in general agreement with this model. However, serious discrepancies were later revealed by the detailed x-ray diffraction - based computer simulations of Gragg and Cohen, i.e., the silver-rich clusters were instead octahedral in shape and fully disordered, atleast below 170°C. The object of the present investigation is to examine directly the structural characteristics of G.P. zones in Al-Ag by high resolution transmission electron microscopy.

Multislice calculations for quasi-periodic and non-periodic objects

1990 ◽  
Vol 48 (4) ◽  
pp. 138-139
Author(s):  
R. Herrera ◽  
A. Gómez
Keyword(s):  
Electron Diffraction ◽  
Computer Simulations ◽  
Periodic Table ◽  
Amorphous Materials ◽  
Space Group ◽  
Essential Step ◽  
Shape Effects ◽  
Atomic Scattering ◽  
Diffraction Patterns ◽  
Periodic Continuation

Computer simulations of electron diffraction patterns and images are an essential step in the process of structure and/or defect elucidation. So far most programs are designed to deal specifically with crystals, requiring frequently the space group as imput parameter. In such programs the deviations from perfect periodicity are dealt with by means of “periodic continuation”.However, for many applications involving amorphous materials, quasiperiodic materials or simply crystals with defects (including finite shape effects) it is convenient to have an algorithm capable of handling non-periodicity. Our program “HeGo” is an implementation of the well known multislice equations in which no periodicity assumption is made whatsoever. The salient features of our implementation are: 1) We made Gaussian fits to the atomic scattering factors for electrons covering the whole periodic table and the ranges [0-2]Å−1 and [2-6]Å−1.

Computer simulations for the TEM bend contour technique

1996 ◽  
Vol 54 ◽  
pp. 134-135
Author(s):  
Vladimir Yu. Kolosov ◽  
Anders R. Thölén
Keyword(s):  
Computer Simulations ◽  
Real Space ◽  
Advantages And Disadvantages ◽  
Short Overview ◽  
Diffraction Contrast ◽  
Beam Method ◽  
Convergent Beam ◽  
Contour Technique

In this paper we give a short overview of two TEM applications utilizing the extinction bend contour technique (BC) giving the advantages and disadvantages; especially we consider two areas in which the BC technique remains unique. Special attention is given to an approach including computer simulations of TEM micrographs.BC patterns are often observed in TEM studies but are rarely exploited in a serious way. However, this type of diffraction contrast was one of the first to be used for analysis of imperfections in crystalline foils, but since then only some groups have utilized the BC technique. The most extensive studies were performed by Steeds, Eades and colleagues. They were the first to demonstrate the unique possibilities of the BC method and named it real space crystallography, which developed later into the somewhat similar but more powerful convergent beam method. Maybe, due to the difficulties in analysis, BCs have seldom been used in TEM, and then mainly to visualize different imperfections and transformations.

TPT2 and SAFTD equations of state for mixtures of hard chain copolymers

2000 ◽  
Vol 98 (24) ◽  
pp. 2045-2052
Author(s):  
Keshawa P. Shukla, Walter G. Chapman
Keyword(s):  
Equations Of State

Assessing "Dissimilarity From the Group": Evidence From Computer Simulations

2005 ◽  
Author(s):  
Natalie J. Allen ◽  
David Stanley ◽  
Helen Williams ◽  
Sarah J. Irwin
Keyword(s):  
Computer Simulations

Computer Simulations of Dielectric and Magnetic Composite Media Including Dissipation

1995 ◽  
Vol 5 (5) ◽  
pp. 555-564 ◽  
Author(s):  
H. Leinders ◽  
A. Enders
Keyword(s):  
Computer Simulations ◽  
Magnetic Composite ◽  
Composite Media
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