Atomistic and Coarse‐Grained Simulation of Liquid Crystals

Bag, Saientan; Saurabh, Suman; Lansac, Yves; Maiti, Prabal K.

doi:10.1002/9781119113171.ch12

Cited by 5 publications

(3 citation statements)

References 74 publications

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“…One interesting aspect of these systems is the effect that confinement and surface interactions have on the structure and dynamics of the system. In recent years, computer simulations have emerged as a powerful tool to study these systems [3][4][5][6][7], providing insights into their behavior at the molecular level.…”

Section: Introductionmentioning

confidence: 99%

A Monte Carlo simulation study of a Janus discotic liquid crystal droplet

Llanas-García,

Salgado-Blanco

2024

J. Phys.: Condens. Matter

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The study of discotic liquid crystals (DLCs) under spherical confinement has gained considerable significance due to its relevance in the design and optimization of advanced materials with tailored properties. The unique characteristics of DLC fluids, coupled with confinement within a spherical Janus surface, offer a compelling avenue for exploring novel behaviors and emergent phenomena. In this study, Monte Carlo simulations within the NpT ensemble are employed to investigate the behavior of a DLC fluid confined by a spherical Janus surface. The Janus surface is characterized by distinct hemispheres, with one promoting homeotropic (face-on) anchoring and the other planar (edge-on) anchoring. Our analysis reveals the emergence of two topological defects: one exclusively on the edge-anchoring hemisphere and the other at the boundary of both anchorings. Each topological defect possessing a topological charge of k = +1/2. We observe that as the temperature transitions the central region of the droplet into a nematic phase, a disclination line forms, linking the two surface defects. By investigating droplets of three different sizes, we confirm that the isotropic-nematic transition is first-order for the larger droplet studied. However, this transition becomes continuous under strong confinement conditions. In contrast, the nematic-columnar transition remains first order even for smaller systems.

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Section: Introductionmentioning

confidence: 99%

A Monte Carlo simulation study of a Janus discotic liquid crystal droplet

Llanas-García,

Salgado-Blanco

2024

J. Phys.: Condens. Matter

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“…Pd-catalyzed oxidative CÀ H olefination were known to proceed either in organic solvent using oxygen or in water and alcohol using metal-based oxidant. [22][23][24][25][26][27][28][29][30] However, using a combination of both oxygen as an oxidant and water as a solvent for CÀ H activation reaction was less explored. [31][32][33][34][35] Our continuos interest [36][37][38] in the TM-catalyzed CÀ H olefination reactions prompted us to explore the possibility of CÀ H functionalization in water or alcohol using oxygen as the oxidant.…”

Section: Introductionmentioning

confidence: 99%

Palladium‐Catalyzed C‐H Olefination of Imidazo[1,2a] pyridine Carboxamide in Aqueous Ethanol under Oxygen

Balaso Mohite,

Kousin Mirza,

Kumar

et al. 2024

Chemistry A European J

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The advancement of sustainable chemistry and changes in the economy are strongly intertwined. Reaction time, cost savings, moderate temperatures, and generation of the fewest byproducts are frequently achieved by using catalytic processes. Herein, we report the C‐H olefination of imidazo[1,2a] pyridine carboxamides with various acrylates in the presence of Pd(OAc)2 with O2 as the oxidant in aqueous ethanol rather than using non‐ecofriendly solvents. The C‐H activation features most user‐friendly reaction conditions, excellent yield as well as plenty substrate scope and applicable for C‐H deuteriation of the corresponding heteroarenes with D2O. Experimental mechanistic studies indicate that C‐H activation step succeeded after formation of tetra coordinated square planer Pd‐substrate adduct.

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“…[2][3][4] Because the time scale associated with the equilibration of the nematic phase becomes longer with an isotropic starting configuration, it is still challenging to perform molecular dynamics (MD) simulations of the NI phase transition from atomistic levels, even though considerable research has been conducted on the use of all-atom, united-atom (UA), and coarse-grained models. [5][6][7][8][9][10][11][12] In particular, MD simulations of systems exhibiting first-order phase transitions often encounter difficulties in sampling the configurations around the transition temperatures, owing to the presence of unstable states bridging the potential energy gaps between two stable phases.…”

Section: Introductionmentioning

confidence: 99%

Simulating the nematic-isotropic phase transition of liquid crystal model via generalized replica-exchange method

Takemoto,

Ishii,

Washizu

et al. 2021

Preprint

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The nematic-isotropic (NI) phase transition of 4-cyano-4'-pentylbiphenyl (5CB) was simulated using the generalized replica-exchange method (gREM) based on molecular dynamics simulations. The effective temperature is introduced in gREM, allowing the enhanced sampling of configurations in the unstable region, which is intrinsic to the first-order phase transition. The sampling performance was analyzed with different system sizes and compared with that of the temperature replica-exchange method (tREM). It was observed that gREM is capable of sampling configurations at sufficient replica-exchange acceptance ratios even around the NI transition temperature. A bimodal distribution of the order parameter at the transition region was found, which is in agreement with the mean-field theory. In contrast, tREM is ineffective around the transition temperature owing to the potential energy gap between the nematic and isotropic phases.

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Atomistic and Coarse‐Grained Simulation of Liquid Crystals

Cited by 5 publications

References 74 publications

A Monte Carlo simulation study of a Janus discotic liquid crystal droplet

A Monte Carlo simulation study of a Janus discotic liquid crystal droplet

Palladium‐Catalyzed C‐H Olefination of Imidazo[1,2a] pyridine Carboxamide in Aqueous Ethanol under Oxygen

Simulating the nematic-isotropic phase transition of liquid crystal model via generalized replica-exchange method

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