Phase transformation of poly(trimethylene terephthalate) in crystalline state: An atomistic modeling approach

2000 ◽  
Vol 1 (1) ◽  
pp. 18-24 ◽  
Author(s):  
Seung Soon Jang ◽  
Won Ho Jo
Keyword(s):  
Phase Transformation ◽  
Crystalline State ◽  
Atomistic Modeling ◽  
Modeling Approach ◽  
Trimethylene Terephthalate

scholarly journals Atomistic modeling of the order–disorder phase transformation in the Ni2Cr model alloy

2014 ◽  
Vol 81 ◽  
pp. 258-271 ◽  
Author(s):  
L. Barnard ◽  
G.A. Young ◽  
B. Swoboda ◽  
S. Choudhury ◽  
A. Van der Ven ◽  
...  
Keyword(s):  
Phase Transformation ◽  
Model Alloy ◽  
Atomistic Modeling

Passivation of steel surface: An atomistic modeling approach aided with X-ray analyses

2011 ◽  
Vol 65 (21-22) ◽  
pp. 3223-3226 ◽  
Author(s):  
Tongyan Pan ◽  
Adri C.T. van Duin
Keyword(s):  
Steel Surface ◽  
Atomistic Modeling ◽  
X Ray ◽  
Modeling Approach

Comment on “Insight into the reversible structural crystalline-state transformation from MIL-53(Al) to MIL-68(Al)” by A. Perea-Cachero, E. Romero, C. Téllez and J. Coronas, CrystEngComm, 2018, 20, 402

CrystEngComm ◽  
2018 ◽  
Vol 20 (22) ◽  
pp. 3117-3119 ◽  
Author(s):  
Martin Kriesten ◽  
Kilian Hoffmann ◽  
Martin Hartmann
Keyword(s):  
Phase Transformation ◽  
Crystalline State ◽  
State Transformation ◽  
Insight Into

The inadvertently published phase transformation from MIL-53 to MIL-68 is merely a deformation of the MIL-53 structure upon DMF adsorption.

Ion Exchange in High-Level Nuclear Waste Encapsulation: Atomistic Modeling of Equilibrium Coefficients and Isotherms

1999 ◽  
Vol 556 ◽  
Author(s):  
T. Kletskova ◽  
K. Czerwinski ◽  
E. Gelbard ◽  
S. Yip
Keyword(s):  
Ion Exchange ◽  
Interatomic Potential ◽  
Release Mechanism ◽  
Aqueous Environment ◽  
Atomistic Modeling ◽  
Modeling Approach ◽  
Simulation Techniques ◽  
High Level Nuclear Waste ◽  
Effects Of Radiation ◽  
High Level

AbstractA computational modeling approach, based on molecular dynamics and related atomistic simulation techniques, is formulated to analyze the confinement of radionuclides in prepared nuclear wasteform for long-term disposal. While the intent is to exploit the ability of simulation to provide a unified treatment of chemical as well as kinetic processes at the molecular level, it is recognized that the problem is too complex to be studied in its entirety at the outset. To demonstrate the feasibility and effectiveness of the atomistic modeling approach, a first step is to determine an equilibrium isotherm for cation exchange, on the premise that a predominant release mechanism is likely to involve ion exchange. As a prototypical application, Cs-Na exchange on sodalite is studied using explicit interatomic potential models. Initial results for the equilibrium Cs concentration in dehydrated sodalite suggest that the effects of frame relaxation need to be taken into account. The present study will be extended to treat an aqueous environment for the loaded wasteform, as well as the effects of radiation damage to the zeolitic framework.

Correlation Between Annealing Temperature and Crystallinity of Si Films Prepared by Thermal Plasma Jet Crystallization Technique

2006 ◽  
Vol 910 ◽  
Author(s):  
Hirotaka Kaku ◽  
Seiichiro Higashi ◽  
Tatsuya Okada ◽  
Hideki Murakami ◽  
Seiichi Miyazaki
Keyword(s):  
Phase Transformation ◽  
Thermal Plasma ◽  
Crystalline State ◽  
Annealing Temperature ◽  
Solid Phase ◽  
Plasma Jet ◽  
Solid Phase Crystallization ◽  
Thermal Plasma Jet ◽  
Amorphous Si ◽  
Si Films

AbstractTransient reflectivity of amorphous Si (a-Si) films during thermal plasma jet (TPJ) irradiation has been measured to characterize the phase transformation in millisecond time domain. The a-Si films first transform to crystalline by solid phase crystallization (SPC) followed by melting of the film, and then solidifies to the final crystalline state. By increasing the SPC temperature from about 1100 K to 1300 K, the duration of phase transformation decreases from about 1 ms to 100 μs. The crystallinity of the SPC films is improved not only by annealing the films at a high temperature but also annealing them with longer duration.

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