Xenon NMR of liquid crystals confined to cylindrical nanocavities: a simulation study

2015 ◽  
Vol 17 (11) ◽  
pp. 7158-7171 ◽  
Author(s):  
Jouni Karjalainen ◽  
Juha Vaara ◽  
Michal Straka ◽  
Perttu Lantto
Keyword(s):  
Liquid Crystals ◽  
Simulation Study ◽  
Orientational Order ◽  
Coarse Grained ◽  
Coarse Grained Simulations ◽  
Xenon Nmr

Coarse-grained simulations show that the 129Xe NMR shielding reflects the smooth changes of orientational order in liquid crystals confined to nanocavities.

Effect of oligonucleic acid (ONA) backbone features on assembly of ONA–star polymer conjugates: a coarse-grained molecular simulation study

Soft Matter ◽  
2017 ◽  
Vol 13 (38) ◽  
pp. 6770-6783 ◽  
Author(s):  
Joshua E. Condon ◽  
Arthi Jayaraman
Keyword(s):  
Molecular Simulation ◽  
Simulation Study ◽  
Coarse Grained ◽  
Star Polymer ◽  
Backbone Flexibility ◽  
Polymer Architecture ◽  
Polymer Conjugates ◽  
Coarse Grained Simulations

Using coarse-grained simulations, we study the effect of varying oligonucleic acid (ONA) backbone flexibility, ONA charge and star polymer architecture on structure and thermodynamics of ONA–star polymer conjugates assembly.

Coarse-Grained Simulations of Ionic Liquid Materials: From Monomeric Ionic Liquids to Ionic Liquid Crystals and Polymeric Ionic Liquids

2021 ◽  
Author(s):  
Yonglei Wang ◽  
Bin Li ◽  
Aatto Laaksonen
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Liquid Crystals ◽  
Physicochemical Properties ◽  
Coarse Grained ◽  
Environmental Applications ◽  
Polymeric Ionic Liquids ◽  
Heterogeneous Structures ◽  
Ionic Liquid Crystals ◽  
Coarse Grained Simulations

Ionic liquid (IL) materials are promising electrolytes with striking physicochemical properties for energy and environmental applications. Heterogeneous structures and transport quantities of monomeric and polymeric ILs are intrinsically intercorrelated and...

Grand-Reaction Method for Simulations of Ionization Equilibria and Ion Partitioning in a Broad Range of pH and Ionic Strength

2019 ◽  
Author(s):  
Jonas Landsgesell ◽  
Oleg Rud ◽  
Pascal Hebbeker ◽  
Raju Lunkad ◽  
Peter Košovan ◽  
...  
Keyword(s):  
Mean Field ◽  
Coarse Grained ◽  
Reactive System ◽  
Acid Base ◽  
Buffer Solution ◽  
Reaction Method ◽  
Ionization Equilibria ◽  
Coarse Grained Simulations ◽  
Ph Range ◽  
Weak Polyelectrolytes

We introduce the grand-reaction method for coarse-grained simulations of acid-base equilibria in a system coupled to a reservoir at a given pH and concentration of added salt. It can be viewed as an extension of the constant-pH method and the reaction ensemble, combining explicit simulations of reactions within the system, and grand-canonical exchange of particles with the reservoir. Unlike the previously introduced methods, the grand-reaction method is applicable to acid-base equilibria in the whole pH range because it avoids known artifacts. However, the method is more general, and can be used for simulations of any reactive system coupled to a reservoir of a known composition. To demonstrate the advantages of the grand-reaction method, we simulated a model system: A solution of weak polyelectrolytes in equilibrium with a buffer solution. By carefully accounting for the exchange of all constituents, the method ensures that all chemical potentials are equal in the system and in the multi-component reservoir. Thus, the grand-reaction method is able to predict non-monotonic swelling of weak polyelectrolytes as a function of pH, that has been known from mean-field predictions and from experiments but has never been observed in coarse-grained simulations. Finally, we outline possible extensions and further generalizations of the method, and provide a set of guidelines to enable safe usage of the method by a broad community of users.<br><br>

scholarly journals Ion conformation and orientational order in a dicationic ionic liquid crystal studied by solid-state nuclear magnetic resonance spectroscopy

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Debashis Majhi ◽  
Sergey V. Dvinskikh
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Liquid Crystals ◽  
Bond Order ◽  
Van Der Waals ◽  
Orientational Order ◽  
Smectic Phase ◽  
Side Chains ◽  
Dicationic Ionic Liquid ◽  
Ionic Liquid Crystals

AbstractIonic liquids crystals belong to a special class of ionic liquids that exhibit thermotropic liquid-crystalline behavior. Recently, dicationic ionic liquid crystals have been reported with a cation containing two single-charged ions covalently linked by a spacer. In ionic liquid crystals, electrostatic and hydrogen bonding interactions in ionic sublayer and van der Waals interaction in hydrophobic domains are the main forces contributing to the mesophase stabilization and determining the molecular orientational order and conformation. How these properties in dicationic materials are compared to those in conventional monocationic analogs? We address this question using a combination of advanced NMR methods and DFT analysis. Dicationic salt 3,3′-(1,6-hexanediyl)bis(1-dodecylimidazolium)dibromide was studied. Local bond order parameters of flexible alkyl side chains, linker chain, and alignment of rigid polar groups were analyzed. The dynamic spacer effectively “decouples” the motion of two ionic moieties. Hence, local order and alignment in dicationic mesophase were similar to those in analogous single-chain monocationic salts. Bond order parameters in the side chains in the dicationic smectic phase were found consistently lower compared to double-chain monocationic analogs, suggesting decreasing contribution of van der Waals forces. Overall dication reorientation in the smectic phase was characterized by low values of orientational order parameter S. With increased interaction energy in the polar domain the layered structure is stabilized despite less ordered dications. The results emphasized the trends in the orientational order in ionic liquid crystals and contributed to a better understanding of interparticle interactions driving smectic assembly in this and analogous ionic mesogens.

Sliding Dynamics of Ring on Polymer in Rotaxane: A Coarse-Grained Molecular Dynamics Simulation Study

2019 ◽  
Vol 52 (10) ◽  
pp. 3787-3793 ◽  
Author(s):  
Yusuke Yasuda ◽  
Masatoshi Toda ◽  
Koichi Mayumi ◽  
Hideaki Yokoyama ◽  
Hiroshi Morita ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Sliding Dynamics ◽  
Coarse Grained Molecular Dynamics

Line broadening in the electron resonance spectra of spin probes dissolved in anisotropic media: the effect of nuclear spin quantization

1977 ◽  
Vol 353 (1672) ◽  
pp. 87-102 ◽  
Keyword(s):  
Liquid Crystal ◽  
Liquid Crystals ◽  
Nuclear Spin ◽  
Dynamic Properties ◽  
Orientational Order ◽  
Anisotropic Media ◽  
Approximate Theory ◽  
Spin Probes ◽  
Line Broadening ◽  
Electron Resonance

The line broadening in the electron resonance spectra of monoradicals dissolved in anisotropic media, such as liquid crystals, provides a valuable probe of both the orientational order and the molecular dynamics. However, the fast-motion relaxation theory employed to extract this information from the linewidths assumes that the nuclear spin is quantized along the direction of the magnetic field. This approximation is only correct when the symmetry axis of a uniaxial liquid crystal is either parallel or perpendicular to the field. We have therefore removed this assumption and have developed a general theory of line broadening valid for all orientations of the liquid crystal. The theory is then used to evaluate the angular dependence of the linewidths and this is compared with the dependence predicted by the approximate theory, for two classes of nitroxide spin probes. These comparisons reveal that for steroidal spin probes the error, introduced by assuming the nuclear spin to be quantized along the field, is confined to the dynamic properties derived from the linewidths. In contrast, significant errors appear in both the dynamic and static properties obtained from an analysis of the linewidth variations for fatty acid spin probes based on the approximate theory. It would seem that the exact theory must be employed to obtain precise information from linewidth investigations of liquid crystals, except when the orientational order is extremely small.

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