Collective Ion Diffusion and Localized Single Particle Dynamics in Pyridinium-Based Ionic Liquids

2014 ◽  
Vol 118 (49) ◽  
pp. 14452-14460 ◽  
Author(s):  
Tatsiana Burankova ◽  
Rolf Hempelmann ◽  
Andrew Wildes ◽  
Jan P. Embs
Keyword(s):  
Ionic Liquids ◽  
Single Particle ◽  
Particle Dynamics ◽  
Ion Diffusion

scholarly journals Molecular dynamics analysis of the effect of electronic polarization on the structure and single-particle dynamics of mixtures of ionic liquids and lithium salts

2016 ◽  
Vol 145 (20) ◽  
pp. 204507 ◽  
Author(s):  
Volker Lesch ◽  
Hadrián Montes-Campos ◽  
Trinidad Méndez-Morales ◽  
Luis Javier Gallego ◽  
Andreas Heuer ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Single Particle ◽  
Particle Dynamics ◽  
Lithium Salts ◽  
Dynamics Analysis ◽  
Electronic Polarization

Molecular dynamics simulations of the structure and single-particle dynamics of mixtures of divalent salts and ionic liquids

2015 ◽  
Vol 143 (12) ◽  
pp. 124507 ◽  
Author(s):  
Víctor Gómez-González ◽  
Borja Docampo-Álvarez ◽  
Oscar Cabeza ◽  
Maxim Fedorov ◽  
Ruth M. Lynden-Bell ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Single Particle ◽  
Particle Dynamics ◽  
Dynamics Simulations ◽  
Divalent Salts

Single particle dynamics in ionic liquids of 1-alkyl-3-methylimidazolium cations

2005 ◽  
Vol 122 (2) ◽  
pp. 024511 ◽  
Author(s):  
Sérgio M. Urahata ◽  
Mauro C. C. Ribeiro
Keyword(s):  
Ionic Liquids ◽  
Single Particle ◽  
Particle Dynamics

Single particle dynamics of supercooled water and the kinetic glass transition

1998 ◽  
Vol 08 (PR6) ◽  
pp. Pr6-109-Pr6-113
Author(s):  
P. Gallo ◽  
F. Sciortino ◽  
P. Tartaglia ◽  
S.-H. Chen
Keyword(s):  
Glass Transition ◽  
Single Particle ◽  
Supercooled Water ◽  
Particle Dynamics

A Transferable, Polarisable Force Field for Ionic Liquids

2019 ◽  
Author(s):  
Kateryna Goloviznina ◽  
José N. Canongia Lopes ◽  
Margarida Costa Gomes ◽  
Agilio Padua
Keyword(s):  
Ionic Liquids ◽  
Force Field ◽  
Force Fields ◽  
Dipole Moments ◽  
Van Der Waals Interactions ◽  
First Principles Calculations ◽  
Ion Diffusion ◽  
Fixed Integer ◽  
Molecular Compounds ◽  
Induced Dipoles

A general, transferable polarisable force field for molecular simulation of ionic liquids and their mixtures with molecular compounds is developed. This polarisable model is derived from the widely used CL\&P fixed-charge force field that describes most families of ionic liquids, in a form compatible with OPLS-AA, one of the major force fields for organic compounds. Models for ionic liquids with fixed, integer ionic charges lead to pathologically slow dynamics, a problem that is corrected when polarisation effects are included explicitly. In the model proposed here, Drude induced dipoles are used with parameters determined from atomic polarisabilities. The CL\&P force field is modified upon inclusion of the Drude dipoles, to avoid double-counting of polarisation effects. This modification is based on first-principles calculations of the dispersion and induction contributions to the van der Waals interactions, using symmetry-adapted perturbation theory (SAPT) for a set of dimers composed of positive, negative and neutral fragments representative of a wide variety of ionic liquids. The fragment approach provides transferability, allowing the representation of a multitude of cation and anion families, including different functional groups, without need to re-parametrise. Because SAPT calculations are expensive an alternative predictive scheme was devised, requiring only molecular properties with a clear physical meaning, namely dipole moments and atomic polarisabilities. The new polarisable force field, CL\&Pol, describes a broad set set of ionic liquids and their mixtures with molecular compounds, and is validated by comparisons with experimental data on density, ion diffusion coefficients and viscosity. The approaches proposed here can also be applied to the conversion of other fixed-charged force fields into polarisable versions.<br>

Model for single-particle dynamics in supercooled water

1999 ◽  
Vol 59 (6) ◽  
pp. 6708-6714 ◽  
Author(s):  
S. H. Chen ◽  
C. Liao ◽  
F. Sciortino ◽  
P. Gallo ◽  
P. Tartaglia
Keyword(s):  
Single Particle ◽  
Supercooled Water ◽  
Particle Dynamics

scholarly journals The cell wall regulates dynamics and size of plasma-membrane nanodomains inArabidopsis

2019 ◽  
Vol 116 (26) ◽  
pp. 12857-12862 ◽  
Author(s):  
J. F. McKenna ◽  
D. J. Rolfe ◽  
S. E. D. Webb ◽  
A. F. Tolmie ◽  
S. W. Botchway ◽  
...  
Keyword(s):  
Cell Wall ◽  
Plasma Membrane ◽  
Confocal Microscopy ◽  
Particle Tracking ◽  
Single Particle ◽  
Cluster Size ◽  
Particle Dynamics ◽  
Single Particle Tracking ◽  
Signaling Cascade ◽  
Plant Plasma Membrane

Plant plasma-membrane (PM) proteins are involved in several vital processes, such as detection of pathogens, solute transport, and cellular signaling. For these proteins to function effectively there needs to be structure within the PM allowing, for example, proteins in the same signaling cascade to be spatially organized. Here we demonstrate that several proteins with divergent functions are located in clusters of differing size in the membrane using subdiffraction-limited Airyscan confocal microscopy. Single particle tracking reveals that these proteins move at different rates within the membrane. Actin and microtubule cytoskeletons appear to significantly regulate the mobility of one of these proteins (the pathogen receptor FLS2) and we further demonstrate that the cell wall is critical for the regulation of cluster size by quantifying single particle dynamics of proteins with key roles in morphogenesis (PIN3) and pathogen perception (FLS2). We propose a model in which the cell wall and cytoskeleton are pivotal for regulation of protein cluster size and dynamics, thereby contributing to the formation and functionality of membrane nanodomains.

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