Shear-induced orientational ordering in an active glass former

2021 ◽  
Vol 118 (39) ◽  
pp. e2101964118
Author(s):  
Rituparno Mandal ◽  
Peter Sollich

Dense assemblies of self-propelled particles that can form solid-like states also known as active or living glasses are abundant around us, covering a broad range of length scales and timescales: from the cytoplasm to tissues, from bacterial biofilms to vehicular traffic jams, and from Janus colloids to animal herds. Being structurally disordered as well as strongly out of equilibrium, these systems show fascinating dynamical and mechanical properties. Using extensive molecular dynamics simulation and a number of distinct dynamical and mechanical order parameters, we differentiate three dynamical steady states in a sheared model active glassy system: 1) a disordered state, 2) a propulsion-induced ordered state, and 3) a shear-induced ordered state. We supplement these observations with an analytical theory based on an effective single-particle Fokker–Planck description to rationalize the existence of the shear-induced orientational ordering behavior in an active glassy system without explicit aligning interactions of, for example, Vicsek type. This ordering phenomenon occurs in the large persistence time limit and is made possible only by the applied steady shear. Using a Fokker–Planck description with parameters that can be measured independently, we make testable predictions for the joint distribution of single-particle position and orientation. These predictions match well with the joint distribution measured from direct numerical simulation. Our results are of relevance for experiments exploring the rheological response of dense active colloids and jammed active granular matter systems.

2012 ◽  
Vol 2012 ◽  
pp. 1-14 ◽  
Author(s):  
A. M. T. Martins do Canto ◽  
A. J. Palace Carvalho ◽  
J. P. Prates Ramalho ◽  
Luís M. S. Loura

T-1249 is a peptide that inhibits the fusion of HIV envelope with the target cell membrane. Recent results indicate that T-1249, as in the case of related inhibitor peptide T-20 (enfuvirtide), interacts with membranes, more extensively in the bilayer liquid disordered phase than in the liquid ordered state, which could be linked to its effectiveness. Extensive molecular dynamics simulations (100 ns) were carried out to investigate the interaction between T-1249 and bilayers of 1-palmitoyl-2-oleoyl-phosphatidylcholine (POPC) and POPC/cholesterol (1 : 1). It was observed that T-1249 interacts to different extents with both membrane systems and that peptide interaction with the bilayer surface has a local effect on membrane structure. Formation of hydrogen bonding between certain peptide residues and several acceptor and donor groups in the bilayer molecules was observed. T-1249 showed higher extent of interaction with bilayers when compared to T-20. This is most notable in POPC/Chol membranes, owing to more peptide residues acting as H bond donors and acceptors between the peptide and the bilayer lipids, including H-bonds formed with cholesterol. This behavior is at variance with that of T-20, which forms no H bonds with cholesterol. This higher ability to interact with membranes is probably correlated with its higher inhibitory efficiency.


1998 ◽  
Vol 75 (2) ◽  
pp. 127-142 ◽  
Author(s):  
Tetsuo Nakagawa ◽  
Shigenobu Yamanaka ◽  
Hiroshi Urakawa ◽  
Kanji Kajiwara ◽  
Hideyuki Maeda ◽  
...  

1972 ◽  
Vol 50 (18) ◽  
pp. 2063-2073 ◽  
Author(s):  
S. A. Boggs ◽  
M. J. Clouter ◽  
H. L. Welsh

Spectra of the infrared fundamental band of solid hydrogen with orthohydrogen concentrations in the range 75 to ~99% were recorded at 1.05 and ~5 K, i.e. below and above the order–disorder phase transition which occurs at 2.8 K for pure o-H2. The effect of "impurity" para molecules in the o-H2 lattice could thus be studied with and without orientational ordering of the o-H2 molecules. The zero-phonon Q1, S1(0), and S1(1) features are of particular interest, and are interpreted in terms of travelling vibrational, rotational, and orientational excitations (vibrons, rotons, and librons). The Q branch for ~100% o-H2 in the ordered state shows a structured side band, shifted by ~6–26 cm−1 from the Q1(1) frequency and due to one- and two-libron excitations; in the disordered state this becomes a Boltzmann-modified band of half-width 12 cm−1, centered at the Q1(1) frequency, and due to predominantly low-energy orientational transitions of interacting o-H2 molecules. The S1(0) group of maxima in the ordered state is interpreted as the superposition of the transitions, Q1(1) + S0(0) and Q1(1) + S0(0) + libron, where Q1(1) is an o-H2 vibron and S0(0) is the localized rotational transition of an impurity p-H2 molecule, the J = 2 level of which is split into three sublevels by the C3i field of the Pa3 crystal structure.


2013 ◽  
Vol 444-445 ◽  
pp. 1483-1488
Author(s):  
Wen Hai Gai ◽  
Ran Guo

Molecular dynamics simulation Refers to multi-body system consisting of atomicnucleusand electrons, solving Newton's equations of motion. Each nucleus is seen as a movement under the combined action of all other nucleus and electrons. By analyzing the force of every particle in the system, classical or quantum mechanical method is used to solve the position and velocity of individual particles in the system for a certain time, and to determine the state of motion of the particle, then to calculate the structure and properties of the system [1]. This paper describes the basic concepts and methods of molecular dynamics which are comprised of inter-atomic potential function like pair potential and multi-body potentials, time integration algorithm and so and.


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