scholarly journals Coarse grain modeling of spall failure in molecular crystals: role of intra-molecular degrees of freedom

2008 ◽  
Vol 17 (1) ◽  
pp. 015007 ◽  
Author(s):  
Karen Lynch ◽  
Alexander Thompson ◽  
Alejandro Strachan
Keyword(s):  
Degrees Of Freedom ◽  
Molecular Crystals ◽  
Coarse Grain ◽  
Spall Failure

Vapor Pressure and Sublimation Rate of Molecular Crystals:  Role of Internal Degrees of Freedom

2007 ◽  
Vol 111 (51) ◽  
pp. 14290-14294 ◽  
Author(s):  
A. Maiti ◽  
L. A. Zepeda-Ruiz ◽  
R. H. Gee ◽  
A. K. Burnham
Keyword(s):  
Vapor Pressure ◽  
Degrees Of Freedom ◽  
Molecular Crystals ◽  
Sublimation Rate ◽  
Internal Degrees Of Freedom

Adiabatic large polarons in anisotropic molecular crystals

2011 ◽  
Vol 35 (1) ◽  
pp. 15-27
Author(s):  
Zoran Ivić ◽  
Željko Pržulj
Keyword(s):  
Energy Transfer ◽  
Effective Mass ◽  
Molecular Crystals ◽  
Single Chain ◽  
Proper Understanding ◽  
One Dimensional ◽  
Interchain Coupling ◽  
Large Polaron ◽  
The One

Adiabatic large polarons in anisotropic molecular crystals We study the large polaron whose motion is confined to a single chain in a system composed of the collection of parallel molecular chains embedded in threedimensional lattice. It is found that the interchain coupling has a significant impact on the large polaron characteristics. In particular, its radius is quite larger while its effective mass is considerably lighter than that estimated within the one-dimensional models. We believe that our findings should be taken into account for the proper understanding of the possible role of large polarons in the charge and energy transfer in quasi-one-dimensional substances.

On the Use of Quantum Thermal Bath in Unimolecular Fragmentation Simulations

2019 ◽  
Author(s):  
Riccardo Spezia ◽  
Hichem Dammak
Keyword(s):  
Degrees Of Freedom ◽  
Molecular Simulations ◽  
Zero Point ◽  
Thermal Bath ◽  
Unimolecular Dissociation ◽  
Point Energy ◽  
Rotational Degrees Of Freedom ◽  
The Difference ◽  
Nuclear Effects

<div> <div> <div> <p>In the present work we have investigated the possibility of using the Quantum Thermal Bath (QTB) method in molecular simulations of unimolecular dissociation processes. Notably, QTB is aimed in introducing quantum nuclear effects with a com- putational time which is basically the same as in newtonian simulations. At this end we have considered the model fragmentation of CH4 for which an analytical function is present in the literature. Moreover, based on the same model a microcanonical algorithm which monitor zero-point energy of products, and eventually modifies tra- jectories, was recently proposed. We have thus compared classical and quantum rate constant with these different models. QTB seems to correctly reproduce some quantum features, in particular the difference between classical and quantum activation energies, making it a promising method to study unimolecular fragmentation of much complex systems with molecular simulations. The role of QTB thermostat on rotational degrees of freedom is also analyzed and discussed. </p> </div> </div> </div>

scholarly journals Role of Conical Intersections on the Efficiency of Fluorescent Organic Molecular Crystals

2021 ◽  
Vol 125 (4) ◽  
pp. 1012-1024
Author(s):  
Miguel Rivera ◽  
Ljiljana Stojanović ◽  
Rachel Crespo-Otero
Keyword(s):  
Molecular Crystals ◽  
Conical Intersections ◽  
Organic Molecular Crystals

scholarly journals Dzyaloshinskii–Moriya interaction in noncentrosymmetric superlattices

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Woo Seung Ham ◽  
Abdul-Muizz Pradipto ◽  
Kay Yakushiji ◽  
Kwangsu Kim ◽  
Sonny H. Rhim ◽  
...  
Keyword(s):  
Heavy Metal ◽  
Degrees Of Freedom ◽  
Orbit Coupling ◽  
Inversion Symmetry ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Band Formation ◽  
Research Activities ◽  
Moriya Interaction

AbstractDzyaloshinskii–Moriya interaction (DMI) is considered as one of the most important energies for specific chiral textures such as magnetic skyrmions. The keys of generating DMI are the absence of structural inversion symmetry and exchange energy with spin–orbit coupling. Therefore, a vast majority of research activities about DMI are mainly limited to heavy metal/ferromagnet bilayer systems, only focusing on their interfaces. Here, we report an asymmetric band formation in a superlattices (SL) which arises from inversion symmetry breaking in stacking order of atomic layers, implying the role of bulk-like contribution. Such bulk DMI is more than 300% larger than simple sum of interfacial contribution. Moreover, the asymmetric band is largely affected by strong spin–orbit coupling, showing crucial role of a heavy metal even in the non-interfacial origin of DMI. Our work provides more degrees of freedom to design chiral magnets for spintronics applications.

scholarly journals A Superfluid Perspective on Neutron Star Dynamics

Universe ◽  
2021 ◽  
Vol 7 (1) ◽  
pp. 17
Author(s):  
Nils Andersson
Keyword(s):  
Neutron Star ◽  
Degrees Of Freedom ◽  
Temperature Scale ◽  
Fluid System ◽  
Fluid Core ◽  
State Of Matter ◽  
Entrainment Effect ◽  
Neutron Component ◽  
The Impact

As mature neutron stars are cold (on the relevant temperature scale), one has to carefully consider the state of matter in their interior. The outer kilometre or so is expected to freeze to form an elastic crust of increasingly neutron-rich nuclei, coexisting with a superfluid neutron component, while the star’s fluid core contains a mixed superfluid/superconductor. The dynamics of the star depend heavily on the parameters associated with the different phases. The presence of superfluidity brings new degrees of freedom—in essence we are dealing with a complex multi-fluid system—and additional features: bulk rotation is supported by a dense array of quantised vortices, which introduce dissipation via mutual friction, and the motion of the superfluid is affected by the so-called entrainment effect. This brief survey provides an introduction to—along with a commentary on our current understanding of—these dynamical aspects, paying particular attention to the role of entrainment, and outlines the impact of superfluidity on neutron-star seismology.

scholarly journals Higher spins from exotic dualisations

2021 ◽  
Vol 2021 (3) ◽  
Author(s):  
Nicolas Boulanger ◽  
Victor Lekeu
Keyword(s):  
Infinite Number ◽  
Arbitrary Number ◽  
Degrees Of Freedom ◽  
Young Tableaux ◽  
Spacetime Dimension ◽  
Massless Field ◽  
Free Level ◽  
Higher Spins

Abstract At the free level, a given massless field can be described by an infinite number of different potentials related to each other by dualities. In terms of Young tableaux, dualities replace any number of columns of height hi by columns of height D − 2 − hi, where D is the spacetime dimension: in particular, applying this operation to empty columns gives rise to potentials containing an arbitrary number of groups of D − 2 extra antisymmetric indices. Using the method of parent actions, action principles including these potentials, but also extra fields, can be derived from the usual ones. In this paper, we revisit this off-shell duality and clarify the counting of degrees of freedom and the role of the extra fields. Among others, we consider the examples of the double dual graviton in D = 5 and two cases, one topological and one dynamical, of exotic dualities leading to spin three fields in D = 3.

Choice and privatisation in Swedish primary care

2010 ◽  
Vol 6 (4) ◽  
pp. 549-569 ◽  
Author(s):  
Anders Anell
Keyword(s):  
Primary Care ◽  
Clinical Practice ◽  
Financial Incentives ◽  
Degrees Of Freedom ◽  
New Wave ◽  
Improve Performance ◽  
Financial Responsibility ◽  
New Models ◽  
Financial Characteristics

AbstractIn 2007, a new wave of local reforms involving choice for the population and privatisation of providers was initiated in Swedish primary care. Important objectives behind reforms were to strengthen the role of primary care and to improve performance in terms of access and responsiveness. The purpose of this article was to compare the characteristics of the new models and to discuss changes in financial incentives for providers and challenges regarding governance from the part of county councils. A majority of the models being introduced across the 21 county councils can best be described as innovative combinations between a comprehensive responsibility for providers and significant degrees of freedom regarding choice for the population. Key financial characteristics of fixed payment and comprehensive financial responsibility for providers may create financial incentives to under-provide care. Informed choices by the population, in combination with reasonably low barriers for providers to enter the primary care market, should theoretically counterbalance such incentives. To facilitate such competition is indeed a challenge, not only because of difficulties in implementing informed choices but also because the new models favour large and/or horizontally integrated providers. To prevent monopolistic behaviour, county councils may have to accept more competition as well as more governance over clinical practice than initially intended.

scholarly journals From Loschmidt daemons to time-reversed waves

2016 ◽  
Vol 374 (2069) ◽  
pp. 20150156 ◽  
Author(s):  
Mathias Fink
Keyword(s):  
Wave Propagation ◽  
Time Reversal ◽  
Degrees Of Freedom ◽  
Point Of View ◽  
Propagation Time ◽  
Reversal Invariance ◽  
Spatial Boundary ◽  
Dual Approaches ◽  
Spatio Temporal

Time-reversal invariance can be exploited in wave physics to control wave propagation in complex media. Because time and space play a similar role in wave propagation, time-reversed waves can be obtained by manipulating spatial boundaries or by manipulating time boundaries. The two dual approaches will be discussed in this paper. The first approach uses ‘time-reversal mirrors’ with a wave manipulation along a spatial boundary sampled by a finite number of antennas. Related to this method, the role of the spatio-temporal degrees of freedom of the wavefield will be emphasized. In a second approach, waves are manipulated from a time boundary and we show that ‘instantaneous time mirrors’, mimicking the Loschmidt point of view, simultaneously acting in the entire space at once can also radiate time-reversed waves.

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