We present a comparative assessment of the performance M06 suite density functionals (M06, M06-2X, and M06-HF) against an MP2 benchmark for calculating relative energies geometric structures Cl–·arginine Br–·arginine halide ion–amino acid clusters. Additional results are presented popular B3LYP functional. The complexes important prototypes phenomenon anion-induced zwitterion formation. Results canonical (noncharge separated) zwitterionic (charge tautomers clusters, as well numerous...

Abstract The diversity of phase morphologies observed recently in star‐branched liquid‐crystalline and polymeric compounds containing at least three immiscible segments is reviewed. Bolaamphiphiles facial amphiphiles with rodlike aromatic cores, two end‐groups, one (T‐shape) or (X‐shape) chains attached laterally to the core, form numerous honeycomblike liquid‐crystal phases, as well a variety novel lamellar 3D‐ordered mesophases. Molecular self‐organization described bulk phases thin films...

The structure and morphology of three polymer/graphene nanocomposites have been studied using classical molecular dynamics (MD) simulations. simulations use 10-monomer oligomeric chains polymers: polyethylene (PE), polystyrene (PS) polyvinylidene fluoride (PVDF). the polymer at graphene surface has investigated characterized by pair correlation functions (PCF), g(r), g(θ) g(r,θ). In addition, influence temperature on graphene/polymer interactions analysed for each nanocomposite systems....

No place like kagome: A quaternary amphiphile displays a novel complex liquid-crystalline phase formed by periodic array combining triangular and hexagonal cylinders, filled with hydrocarbon fluorinated chains, respectively. This leads to fluid nanoscale multicompartment structure kagome geometry. The thickness of the intercompartment walls is equal width π-conjugated rods (shown as black lines). Detailed facts importance specialist readers are published "Supporting Information". Such...

Over the last decade, availability of computer time, together with new algorithms capable exploiting parallel architectures, has opened up many possibilities in molecularly modelling liquid crystalline systems. This perspective article points to recent progress both thermotropic and lyotropic For nematics, advent improved molecular force fields can provide predictions for nematic clearing temperatures within a 10 K range. Such studies also valuable insights into structure more complex...

Dissipative particle dynamics (DPD) provides a powerful coarse-grained simulation technique for the study of wide range soft matter systems. Here, we investigate transferability DPD models to prediction anionic surfactant phase diagrams, taking advantage fast parameter sweeps optimise choice parameters these Parameters are developed which provide good representation diagrams SDS (sodium dodecyl sulfate) and three different isomeric forms LAS (linear alkylbenzene sulfonates) across an...

Dissipative particle dynamics simulations are used to investigate the structure of columnar phases in T- and X-shaped bolaamphiphiles. These amphiphilic molecules consist a rod-like aromatic core, with polar group at each end. A single lateral chain is present T-shaped two chains for molecules. The indicate that both types exhibit square hexagonal phases, which walls columns formed by groups located edges fill interiors columns. For molecules, always double walled. In contrast, walled,...

Results are presented from a dissipative particle dynamics (DPD) simulation of model non-ionic chromonic system, TP6EO2M, composed poly(ethylene glycol) functionalised aromatic (triphenylene) core.

Antimicrobial peptides (AMPs) are small cationic proteins that able to destabilize a lipid bilayer structure through one or more modes of action. In this study, we investigate the processes peptide aggregation and pore formation in bilayers vesicles by highly AMP, Chrysophsin-3 (chrys-3), using coarse-grained molecular dynamics (CG-MD) simulations potential mean force calculations. We study long 50 μs chrys-3 at different concentrations, both surface dipalmitoylphosphatidylcholine (DPPC)...

Molecular dynamics simulations of non-ionic triphenylene-based chromonic liquid crystal molecules demonstrate self-assembly the into stacks and “quasi-isodesmic” aggregation behaviour.

We report insights into the behaviour of achiral bent-core liquid crystals using (a) atomistic models PnOPIMB series mesogens and (b) simple coarse-grained that demonstrate spontaneous transfer chirality between molecules by preferential selection chiral conformations. The explain unusual phenomena interactions can lead to an increase in (decrease pitch) a bulk cholesteric crystal when doped with material. also are sufficiently strong induce nanophase separation mesogen within phase,...

New coarse-grained models are introduced for a non-ionic chromonic molecule, TP6EO2M, in aqueous solution.

Atomistic simulations demonstrate complex self-assembly in cyanine dyes akin to chromonic liquid crystals: H-aggregation, Y-junctions, shift defects and J-aggregate sheet structures.

We use dissipative particle dynamics simulations to examine the phase behaviour of X-shaped quaternary bolaamphiphiles. These molecules are composed a rod-shaped core, with polar groups at each end and two different lateral chains. show that, as for ternary bolaamphiphiles, square hexagonal columnar phases observed. The micro-phase segregation in four-block systems leads neighbouring columns containing types chain. For phase, this does not present problem. systems, however, necessarily...

The carbazole compounds PK9320 (1-(9-ethyl-7-(furan-2-yl)-9H-carbazol-3-yl)-N-methylmethanamine) and PK9323 (1-(9-ethyl-7-(thiazol-4-yl)-9H-carbazol-3-yl)-N-methylmethanamine), second-generation analogues of PK083 (1-(9-ethyl-9H-carbazol-3-yl)-N-methylmethanamine), restore p53 signaling in Y220C p53-mutated cancer cells by binding to a mutation-induced surface crevice acting as molecular chaperones. In the present paper, these three molecules have been tested for mutant p53-independent...

Two top-down coarse-grained molecular simulation models for a chromonic liquid crystal, 3,6,7,10,11-hexa-(1,4,7-trioxa-octyl)-triphenylene, are tested. We use an extension of the well-known MARTINI model and develop new based on statistical associating fluid theory (SAFT)-γ perturbation theory. For both models, we demonstrate self-assembly in isotropic phase test effectiveness terms structures aggregates that produced solution thermodynamics association. The latter is tested by calculations...

Dissipative particle dynamics (DPD) simulations are used to model the aqueous self-assembly of three variants non-ionic triphenylene-based chromonic mesogen, TP6EO2M. In studied, one six methoxy poly(ethylene glycol) chains TP6EO2M replaced by short hydrophobic-lipophobic chains, causing a remarkable change in structure mesophases formed. 100 wt% limit, corresponding pure thermotropic phases, complex columnar phases arise, which underlying hexagonal packing is supplemented additional order...

Ein quaternäres Amphiphil bildet eine neue komplexe Flüssigkristallphase, in der periodisch angeordnete drei- und sechseckige Zylinder mit Kohlenwasserstoff- bzw. fluorierten Ketten gefüllt sind. Somit entsteht Fluidstruktur nanoskaligen Kammern Kagome-Geometrie. Die Dicke Wände zwischen den entspricht Breite π-konjugierten Stäbe (schwarze Linien). Detailed facts of importance to specialist readers are published as ”Supporting Information”. Such documents peer-reviewed, but not copy-edited...

We use dissipative particle dynamics (DPD) simulations to explore the nature of triblock liquid crystalline bolaamphiphiles. show that can reproduce relationships, previously established experimentally, between molecular dimensions and phase behaviour. In contrast other recent simulation studies bolaamphiphiles, we observe a columnar with pentagonal cross section.

We review the use of dissipative particle dynamics (DPD) simulations to explore columnar phases tri- and tetra-block liquid crystalline bolaamphiphiles. show how computer models can reproduce phase behaviour real molecules, exhibiting different symmetries depending on lateral chain length(s), also provide other structural information not so readily available from experiment. present some novel motifs that exhibit new multi-columnar mechanisms for relieving types frustration. The three...

We measured the helical twisting power (HTP) of nonchiral bent-core molecules doped in a chiral nematic liquid crystal, and found that HTP increases with terminal chain length.

The high pressure structural behavior of nitric acid dihydrate $({[{\mathrm{H}}_{3}\mathrm{O}]}^{+}∙{[\mathrm{N}{\mathrm{O}}_{3}]}^{\ensuremath{-}}∙{\mathrm{H}}_{2}\mathrm{O})$ has been investigated up to $3.8\phantom{\rule{0.3em}{0ex}}\mathrm{GPa}$ using single crystal x-ray diffraction and neutron powder techniques. A new phase identified above $1.33\phantom{\rule{0.3em}{0ex}}\mathrm{GPa}$ this further studied by ab initio quantum mechanical calculations. These have guided the refinement...