Energy transfer in collisions of rare gas atoms with CS2: Translational excitation of internal degrees of freedom

1977 ◽  
Vol 66 (6) ◽  
pp. 2488-2495 ◽  
Author(s):  
N. C. Blais ◽  
J. B. Cross ◽  
G. H. Kwei
Author(s):  
Matti Hotokka ◽  
B. Roos ◽  
K. Balasubramanian ◽  
R. B. Sharma ◽  
N. M. Semo ◽  
...  

Author(s):  
M. Hossein Gorji ◽  
Patrick Jenny

In this work a phenomenon arising from gas-wall interaction in rarefied regimes is presented and discussed. It is hypothesized that the effect of energy transfer between different modes of molecules scattered from walls can be used for demixing of different gas species. In order to study this effect, first a kinetic wall boundary model for diatomic gas molecules is devised. The model is derived by generalizing the Cercignani–Lampis gas-surface interaction kernel in order to embody the gas internal degrees of freedom (DoF). Here, opposed to the extensions of e.g. [5], energy exchange between different molecular modes are honored and thus different physical phenomena arising from inelastic gas–surface collisions can be observed.


2015 ◽  
Vol 60 (8) ◽  
pp. 757-763 ◽  
Author(s):  
V.P. Voloshin ◽  
◽  
G.G. Malenkov ◽  
Yu.I. Naberukhin ◽  
◽  
...  

2020 ◽  
Author(s):  
Samuel C. Gill ◽  
David Mobley

<div>Sampling multiple binding modes of a ligand in a single molecular dynamics simulation is difficult. A given ligand may have many internal degrees of freedom, along with many different ways it might orient itself a binding site or across several binding sites, all of which might be separated by large energy barriers. We have developed a novel Monte Carlo move called Molecular Darting (MolDarting) to reversibly sample between predefined binding modes of a ligand. Here, we couple this with nonequilibrium candidate Monte Carlo (NCMC) to improve acceptance of moves.</div><div>We apply this technique to a simple dipeptide system, a ligand binding to T4 Lysozyme L99A, and ligand binding to HIV integrase in order to test this new method. We observe significant increases in acceptance compared to uniformly sampling the internal, and rotational/translational degrees of freedom in these systems.</div>


2020 ◽  
Vol 2020 (8) ◽  
Author(s):  
B. Basu-Mallick ◽  
F. Finkel ◽  
A. González-López

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.


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