scholarly journals Generalization of the Rotne–Prager–Yamakawa mobility and shear disturbance tensors

2013 ◽  
Vol 731 ◽  
Author(s):  
Eligiusz Wajnryb ◽  
Krzysztof A. Mizerski ◽  
Pawel J. Zuk ◽  
Piotr Szymczak
Keyword(s):  
Boundary Conditions ◽  
Long Range ◽  
Brownian Dynamics ◽  
Degrees Of Freedom ◽  
Colloidal Suspensions ◽  
Positive Definite ◽  
Hydrodynamic Interactions ◽  
Diffusion Matrix ◽  
Rotational Degrees Of Freedom ◽  
Dynamics Modelling

AbstractThe Rotne–Prager–Yamakawa approximation is one of the most commonly used methods of including hydrodynamic interactions in modelling of colloidal suspensions and polymer solutions. The two main merits of this approximation are that it includes all long-range terms (i.e. decaying as ${R}^{- 3} $ or slower in interparticle distances) and that the diffusion matrix is positive definite, which is essential for Brownian dynamics modelling. Here, we extend the Rotne–Prager–Yamakawa approach to include both translational and rotational degrees of freedom, and derive the regularizing corrections to account for overlapping particles. Additionally, we show how the Rotne–Prager–Yamakawa approximation can be generalized for other geometries and boundary conditions.

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 A novel class of translationally invariant spin chains with long-range interactions

2020 ◽  
Vol 2020 (8) ◽  
Author(s):  
B. Basu-Mallick ◽  
F. Finkel ◽  
A. González-López
Keyword(s):  
Long Range ◽  
Degrees Of Freedom ◽  
Spin Chains ◽  
Open Chain ◽  
New Class ◽  
Spin Interactions ◽  
Long Range Interactions ◽  
Spin Reversal ◽  
Twisted Yangian ◽  
Internal Degrees Of Freedom

Abstract We introduce a new class of open, translationally invariant spin chains with long-range interactions depending on both spin permutation and (polarized) spin reversal operators, which includes the Haldane-Shastry chain as a particular degenerate case. The new class is characterized by the fact that the Hamiltonian is invariant under “twisted” translations, combining an ordinary translation with a spin flip at one end of the chain. It includes a remarkable model with elliptic spin-spin interactions, smoothly interpolating between the XXX Heisenberg model with anti-periodic boundary conditions and a new open chain with sites uniformly spaced on a half-circle and interactions inversely proportional to the square of the distance between the spins. We are able to compute in closed form the partition function of the latter chain, thereby obtaining a complete description of its spectrum in terms of a pair of independent su(1|1) and su(m/2) motifs when the number m of internal degrees of freedom is even. This implies that the even m model is invariant under the direct sum of the Yangians Y (gl(1|1)) and Y (gl(0|m/2)). We also analyze several statistical properties of the new chain’s spectrum. In particular, we show that it is highly degenerate, which strongly suggests the existence of an underlying (twisted) Yangian symmetry also for odd m.

scholarly journals Emergent long-range magnetic order in ultrathin (111)-oriented LaNiO3 films

2021 ◽  
Vol 6 (1) ◽  
Author(s):  
Margaret M. Kane ◽  
Arturas Vailionis ◽  
Lauren J. Riddiford ◽  
Apurva Mehta ◽  
Alpha T. N’Diaye ◽  
...  
Keyword(s):  
Long Range ◽  
Degrees Of Freedom ◽  
Magnetic Order ◽  
Magnetic Ordering ◽  
Anomalous Hall Effect ◽  
X Ray Diffraction ◽  
X Ray ◽  
Range Magnetic Order ◽  
Film Substrate ◽  
Long Range Magnetic Order

AbstractThe emergence of ferromagnetism in materials where the bulk phase does not show any magnetic order demonstrates that atomically precise films can stabilize distinct ground states and expands the phase space for the discovery of materials. Here, the emergence of long-range magnetic order is reported in ultrathin (111) LaNiO3 (LNO) films, where bulk LNO is paramagnetic, and the origins of this phase are explained. Transport and structural studies of LNO(111) films indicate that NiO6 octahedral distortions stabilize a magnetic insulating phase at the film/substrate interface and result in a thickness-dependent metal–insulator transition at t = 8 unit cells. Away from this interface, distortions relax and bulk-like conduction is regained. Synchrotron x-ray diffraction and dynamical x-ray diffraction simulations confirm a corresponding out-of-plane unit-cell expansion at the interface of all films. X-ray absorption spectroscopy reveals that distortion stabilizes an increased concentration of Ni2+ ions. Evidence of long-range magnetic order is found in anomalous Hall effect and magnetoresistance measurements, likely due to ferromagnetic superexchange interactions among Ni2+–Ni3+ ions. Together, these results indicate that long-range magnetic ordering and metallicity in LNO(111) films emerges from a balance among the spin, charge, lattice, and orbital degrees of freedom.

Effect of Rotational Degrees of Freedom on Molecular Mobility

2013 ◽  
Vol 117 (13) ◽  
pp. 6800-6806 ◽  
Author(s):  
M. Jafary-Zadeh ◽  
C. D. Reddy ◽  
Yong-Wei Zhang
Keyword(s):  
Molecular Mobility ◽  
Degrees Of Freedom ◽  
Rotational Degrees Of Freedom
Sign in / Sign up

Export Citation Format

Share Document