Driving forces for the phase transition of CuQ2-TCNQ molecular crystals

CrystEngComm ◽  
2016 ◽  
Vol 18 (27) ◽  
pp. 5070-5073 ◽  
Author(s):  
Dehong Yu ◽  
Gordon J. Kearley ◽  
Guangfeng Liu ◽  
Richard A. Mole ◽  
Garry J. McIntyre ◽  
...  
Keyword(s):  
Phase Transition ◽  
Driving Forces ◽  
Molecular Crystals

Correlation between magnetic and crystal structural sublattices in palladium-doped FeRh alloys: analysis of the metamagnetic phase transition driving forces

2021 ◽  
pp. 163092
Author(s):  
Aleksei S. Komlev ◽  
Dmitriy Y. Karpenkov ◽  
Radel R. Gimaev ◽  
Alisa Chirkova ◽  
Ayaka Akiyama ◽  
...  
Keyword(s):  
Phase Transition ◽  
Driving Forces ◽  
Crystal Structural

Temperature-dependent isomorphous phase transition studies in molecular crystals of 2,4,4′-trimethoxybenzophenone

2010 ◽  
Vol 964 (1-3) ◽  
pp. 31-38 ◽  
Author(s):  
Hoong-Kun Fun ◽  
Ching Kheng Quah ◽  
Samuel Robinson Jebas ◽  
Lye-Hock Ong
Keyword(s):  
Phase Transition ◽  
Molecular Crystals ◽  
Temperature Dependent ◽  
Transition Studies

scholarly journals Predicting the structures and associated phase transition mechanisms in disordered crystals via a combination of experimental and theoretical methods

2018 ◽  
Vol 211 ◽  
pp. 425-439 ◽  
Author(s):  
Michael T. Ruggiero ◽  
Johanna Kölbel ◽  
Qi Li ◽  
J. Axel Zeitler
Keyword(s):  
Phase Transition ◽  
Solid State ◽  
Time Domain ◽  
Density Functional ◽  
Molecular Crystals ◽  
Terahertz Time Domain Spectroscopy ◽  
Functional Theory ◽  
Theoretical Methods ◽  
Dynamics Simulations ◽  
Transformation Processes

Experimental terahertz time-domain spectroscopy and theoretical solid-state ab initio density functional theory and molecular dynamics simulations are used to elucidate the structures, dynamics, and phase transformation processes of molecular crystals undergoing a solid-state order–disorder transition.

scholarly journals A Short Review of Current Computational Concepts for High-Pressure Phase Transition Studies in Molecular Crystals

Crystals ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 81 ◽  
Author(s):  
Denis A. Rychkov
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Organic Compounds ◽  
Computational Study ◽  
Molecular Crystals ◽  
High Pressure Phase ◽  
Advantages And Disadvantages ◽  
High Pressure Phase Transition ◽  
Pressure Phase ◽  
Transition Studies

High-pressure chemistry of organic compounds is a hot topic of modern chemistry. In this work, basic computational concepts for high-pressure phase transition studies in molecular crystals are described, showing their advantages and disadvantages. The interconnection of experimental and computational methods is highlighted, showing the importance of energy calculations in this field. Based on our deep understanding of methods’ limitations, we suggested the most convenient scheme for the computational study of high-pressure crystal structure changes. Finally, challenges and possible ways for progress in high-pressure phase transitions research of organic compounds are briefly discussed.

Material Forces: Concepts and Applications

1995 ◽  
Vol 48 (5) ◽  
pp. 213-245 ◽  
Author(s):  
Ge´rard A. Maugin
Keyword(s):  
Phase Transition ◽  
Driving Forces ◽  
Material Balance ◽  
Balance Laws ◽  
Material Forces ◽  
Material Force ◽  
Localized Solutions ◽  
Transition Fronts ◽  
Relevant Material ◽  
Eshelbian Mechanics

The unifying notion of material force which gathers under one vision all types of driving “forces” on defects and smooth or abrupt inhomogeneities in fracture, defect mechanics, elastodynamics (localized solutions) and allied theories such as in electroelasticity, magnetoelasticity, and the propagation of phase transition fronts, is reviewed together with its many faceted applications. The presentation clearly distinguishes between the role played by local physical balance laws in the solution of boundary-value problems and that played by global material balance laws in obtaining the expression of relevant material forces and devising criteria of progress for defects, in a general way. The advances made along this line, which may be referred to as Eshelbian mechanics, are assessed and perpectives are drawn.

scholarly journals Altered dynamics may drift pathological fibrillization in membraneless organelles

2019 ◽  
Author(s):  
B. Tüű-Szabó ◽  
G. Hoffka ◽  
N. Duro ◽  
L. Koczy ◽  
M. Fuxreiter
Keyword(s):  
Phase Transition ◽  
Weak Interaction ◽  
Driving Forces ◽  
Interaction Network ◽  
Material State ◽  
Membrane Bound ◽  
Cellular Compartments ◽  
Rescue Mechanism ◽  
Fuzzy Framework ◽  
Linker Flexibility

AbstractProtein phase transition can generate non-membrane bound cellular compartments, which can convert from liquid-like to solid-like states. While the molecular driving forces of phase separation have been largely understood, much less is known about the mechanisms of material-state conversion. We apply a recently developed algorithm to describe the weak interaction network of multivalent motifs, and simulate the effect of pathological mutations. We demonstrate that linker dynamics is critical to the material-state of biomolecular condensates. We show that linker flexibility/mobility is a major regulator of the weak, heterogeneous meshwork of multivalent motifs, which promotes phase transition and maintains a liquid-like state. Decreasing linker dynamics increases the propensity of amyloid-like fragments via hampering the motif-exchange and reorganization of the weak interaction network. In contrast, increasing linker mobility may compensate rigidifying mutations, suggesting that the meshwork of weak, variable interactions may provide a rescue mechanism from aggregation. Motif affinity, on the other hand, has a moderate impact on fibrillization. Here we demonstrate that the fuzzy framework provides an efficient approach to handle the intricate organization of membraneless organelles, and could also be applicable to screen for pathological effects of mutations.

A method for intragranular orientation and lattice strain distribution determination

2012 ◽  
Vol 45 (6) ◽  
pp. 1145-1155 ◽  
Author(s):  
Nathan R. Barton ◽  
Joel V. Bernier
Keyword(s):  
Phase Transition ◽  
Strain Distribution ◽  
Degrees Of Freedom ◽  
Lattice Strain ◽  
Driving Forces ◽  
Numerical Approach ◽  
Orientation Dependence ◽  
Experimental Conditions ◽  
Element Discretization ◽  
Α Phase

A novel approach to quantifying intragranular distributions is developed and applied to the α → ∊ phase transition in iron. The approach captures both the distribution of lattice orientation within a grain and the orientation dependence of the lattice strain. Use of a finite element discretization over a ball in Rodrigues space allows for the efficient use of degrees of freedom in the numerical approach and provides a convenient framework for gradient-based regularization of the inverse problem. Application to the α → ∊ phase transition in iron demonstrates the utility of the method in that intragranular orientation and lattice strain distributions in the α phase are related to the observed ∊ orientations. Measurement of the lattice strain distribution enables quantitative analysis of the driving forces for ∊ variant selection. The measurement and analysis together indicate quantitatively that the Burgers mechanism is operative under the experimental conditions examined here.

Grain size effect on magnetic and phase transition features in one-dimensional S = 1/2 Heisenberg spin chain molecular crystals

2015 ◽  
Vol 39 (7) ◽  
pp. 5395-5401 ◽  
Author(s):  
Guo-Jun Yuan ◽  
Yun-Xia Sui ◽  
Jian-Lan Liu ◽  
Xiao-Ming Ren
Keyword(s):  
Phase Transition ◽  
Grain Size ◽  
Spin Chain ◽  
Molecular Crystals ◽  
Spin Systems ◽  
Grain Size Effect ◽  
Heisenberg Spin ◽  
One Dimensional ◽  
Heisenberg Spin Chain ◽  
Molecular Spin

Magnetic and thermal behaviors and the phase transition nature are strongly influenced by grain size in one-dimensional S = 1/2 molecular spin systems.

Sign in / Sign up

Export Citation Format

Share Document