scholarly journals Design of Functionalized Lobed Particles for Porous Self-Assemblies

JOM ◽  
2021 ◽  
Author(s):  
Biswajit Gorai ◽  
Brunno C. Rocha ◽  
Harish Vashisth
Keyword(s):  
Functional Groups ◽  
Colloidal Particles ◽  
Building Blocks ◽  
Coarse Grained ◽  
Trigonal Bipyramidal ◽  
Square Planar ◽  
Random Aggregate ◽  
Self Assembled ◽  
Dynamics Simulations ◽  
Planar Geometries

AbstractColloidal particles fabricated with anisotropic interactions have emerged as building blocks for designing materials with various nanotechnological applications. We used coarse-grained Langevin dynamics simulations to probe the morphologies of self-assembled structures formed by lobed particles decorated with functional groups. We tuned the interactions between the functional groups to investigate their effect on the porosity of self-assembled structures formed by lobed particles with different shapes (snowman, dumbbell, trigonal planar, tetrahedral, square planar, trigonal bipyramidal, and octahedral) at different temperatures. The dumbbell, trigonal planar, and square planar shaped particles, with planar geometries, form self-assembled structures including elongated chains, honeycomb sheets, and square sheets, respectively. The particles with non-planar geometries (tetrahedral, trigonal bipyramidal, and octahedral) self-assemble into random aggregate morphologies. The structures formed by trigonal bipyramidal and octahedral particles exhibit smaller and homogeneous pores compared to the structures formed by trigonal planar and square planar particles. The porosity in self-assembled structures is substantially enhanced by the functionalization of particles.

scholarly journals Coarse-Grained Molecular Dynamics Simulations of Nanoplastics Interacting with a Hydrophobic Environment in Aqueous Solution

2021 ◽  
Author(s):  
Lorenz Dettmann ◽  
Oliver Kühn ◽  
Ashour A. Ahmed
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Functional Groups ◽  
Critical Role ◽  
Terrestrial Ecosystems ◽  
Building Blocks ◽  
Coarse Grained ◽  
Hydrophobic Polymers ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

<div><div><div><p>Nanoplastics (NPs) are emerging threats for marine and terrestrial ecosystems, but little is known about their fate in the environment at the molecular scale. In this work, coarse-grained molecular dynamics simulations were performed to investigate nature and strength of the interaction between NPs and hydrophobic environments. Specifically, NPs were simulated with different hydrophobic and hydrophilic polymers while carbon nanotubes (CNTs) were used to mimic surface and confinement effects of hydrophobic building blocks occurring in a soil environment. The hydrophobicity of CNTs was modified by introducing different hydrophobic and hydrophilic functional groups at their inner surfaces. The results show that hydrophobic polymers have a strong affinity to adsorb at the outer surface and to be captured inside the CNT. The accumulation within the CNT is even increased in presence of hydrophobic functional groups. This contribution is a first step towards a mechanistic understanding of a variety of processes connected to interaction of nanoscale material with environmental systems. Regarding the fate of NPs in soil, the results point to the critical role of the hydrophobicity of NPs and soil organic matter (SOM) as well as of the chemical nature of functionalized SOM cavities/voids in controlling the accumulation of NPs in soil. Moreover, the results can be related to water treatment technologies as it is shown that the hydrophobicity of CNTs and functionalization of their surfaces may play a crucial role in enhancing the adsorption capacity of CNTs with respect to organic compounds and thus their removal efficiency from wastewater.</p><p><br></p></div></div></div>

scholarly journals Coarse-Grained Molecular Dynamics Simulations of Nanoplastics Interacting with a Hydrophobic Environment in Aqueous Solution

2021 ◽  
Author(s):  
Lorenz Dettmann ◽  
Oliver Kühn ◽  
Ashour A. Ahmed
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Functional Groups ◽  
Critical Role ◽  
Terrestrial Ecosystems ◽  
Building Blocks ◽  
Coarse Grained ◽  
Hydrophobic Polymers ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

<div><div><div><p>Nanoplastics (NPs) are emerging threats for marine and terrestrial ecosystems, but little is known about their fate in the environment at the molecular scale. In this work, coarse-grained molecular dynamics simulations were performed to investigate nature and strength of the interaction between NPs and hydrophobic environments. Specifically, NPs were simulated with different hydrophobic and hydrophilic polymers while carbon nanotubes (CNTs) were used to mimic surface and confinement effects of hydrophobic building blocks occurring in a soil environment. The hydrophobicity of CNTs was modified by introducing different hydrophobic and hydrophilic functional groups at their inner surfaces. The results show that hydrophobic polymers have a strong affinity to adsorb at the outer surface and to be captured inside the CNT. The accumulation within the CNT is even increased in presence of hydrophobic functional groups. This contribution is a first step towards a mechanistic understanding of a variety of processes connected to interaction of nanoscale material with environmental systems. Regarding the fate of NPs in soil, the results point to the critical role of the hydrophobicity of NPs and soil organic matter (SOM) as well as of the chemical nature of functionalized SOM cavities/voids in controlling the accumulation of NPs in soil. Moreover, the results can be related to water treatment technologies as it is shown that the hydrophobicity of CNTs and functionalization of their surfaces may play a crucial role in enhancing the adsorption capacity of CNTs with respect to organic compounds and thus their removal efficiency from wastewater.</p><p><br></p></div></div></div>

scholarly journals Self-Assembly of Shape-Tunable Oblate Colloidal Particles into Orientationally Ordered Crystals, Glassy Crystals and Plastic Crystals

Soft Matter ◽  
2021 ◽  
Author(s):  
Jiawei Lu ◽  
Xiangyu Bu ◽  
Xinghua Zhang ◽  
Bing Liu
Keyword(s):  
Crystal Structures ◽  
Self Assembly ◽  
Colloidal Particles ◽  
Building Blocks ◽  
Fundamental Question ◽  
The Self ◽  
Plastic Crystals ◽  
Self Assembled ◽  
Glassy Crystals ◽  
The Relationship

The shapes of colloidal particles are crucial to the self-assembled superstructures. Understanding the relationship between the shapes of building blocks and the resulting crystal structures is an important fundamental question....

scholarly journals Self assembled nanocages from DNA–protoporphyrin hybrid molecules

RSC Advances ◽  
2015 ◽  
Vol 5 (108) ◽  
pp. 89025-89029 ◽  
Author(s):  
Vandana Singh ◽  
Mohan Monisha ◽  
Roy Anindya ◽  
Prolay Das
Keyword(s):  
Functional Groups ◽  
Protoporphyrin Ix ◽  
Building Blocks ◽  
Carboxyl Groups ◽  
Dna Oligomers ◽  
Organic Hybrid ◽  
Molecular Building Blocks ◽  
Modified Dna ◽  
Hybrid Molecules ◽  
Self Assembled

DNA–organic hybrid molecular building blocks are generated by covalent conjugation of the carboxyl groups of protoporphyrin IX with the amine functional groups of modified DNA oligomers.

PTFE-PMMA core-shell colloidal particles as building blocks for self-assembled opals: synthesis, properties and optical response

2012 ◽  
Vol 61 (8) ◽  
pp. 1294-1301 ◽  
Author(s):  
Diego Antonioli ◽  
Simone Deregibus ◽  
Guido Panzarasa ◽  
Katia Sparnacci ◽  
Michele Laus ◽  
...  
Keyword(s):  
Colloidal Particles ◽  
Optical Response ◽  
Building Blocks ◽  
Core Shell ◽  
Synthesis Properties ◽  
Self Assembled

Fluoroalkylsilanes with Embedded Functional Groups as Building Blocks for Environmentally Safer Self-Assembled Monolayers

Langmuir ◽  
2015 ◽  
Vol 31 (25) ◽  
pp. 6988-6994 ◽  
Author(s):  
Barbara Ballarin ◽  
Davide Barreca ◽  
Maria Cristina Cassani ◽  
Giorgio Carraro ◽  
Chiara Maccato ◽  
...  
Keyword(s):  
Functional Groups ◽  
Building Blocks ◽  
Self Assembled Monolayers ◽  
Assembled Monolayers ◽  
Self Assembled

Transition of trigonal-bipyramidal to square-planar geometries by oxidation of a coordinated tripodal polyphosphine in Pd(ii) and Pt(ii) complexes

RSC Advances ◽  
2012 ◽  
Vol 2 (4) ◽  
pp. 1404-1415 ◽  
Author(s):  
Damián Fernández-Anca ◽  
M. Inés García-Seijo ◽  
M. Esther García-Fernández
Keyword(s):  
Trigonal Bipyramidal ◽  
Square Planar ◽  
Planar Geometries

Parameterization of Divalent Cations for Coarse-Grained Simulations

2020 ◽  
Author(s):  
Florencia Klein ◽  
Daniela Cáceres-Rojas ◽  
Monica Carrasco ◽  
Juan Carlos Tapia ◽  
Julio Caballero ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Metal Ions ◽  
Molecular Dynamics Simulations ◽  
Divalent Cations ◽  
Computational Cost ◽  
Data Bank ◽  
Coarse Grained ◽  
Interaction Parameters ◽  
Dynamics Simulations ◽  
Dynamical Description

<p>Although molecular dynamics simulations allow for the study of interactions among virtually all biomolecular entities, metal ions still pose significant challenges to achieve an accurate structural and dynamical description of many biological assemblies. This is particularly the case for coarse-grained (CG) models. Although the reduced computational cost of CG methods often makes them the technique of choice for the study of large biomolecular systems, the parameterization of metal ions is still very crude or simply not available for the vast majority of CG- force fields. Here, we show that incorporating statistical data retrieved from the Protein Data Bank (PDB) to set specific Lennard-Jones interactions can produce structurally accurate CG molecular dynamics simulations. Using this simple approach, we provide a set of interaction parameters for Calcium, Magnesium, and Zinc ions, which cover more than 80% of the metal-bound structures reported on the PDB. Simulations performed using the SIRAH force field on several proteins and DNA systems show that using the present approach it is possible to obtain non-bonded interaction parameters that obviate the use of topological constraints. </p>

A Practical and General Approach to the Late-Stage Functionalization of Complex Sulfonamides

2019 ◽  
Author(s):  
Patrick Fier ◽  
Kevin M. Maloney
Keyword(s):  
Functional Groups ◽  
Late Stage ◽  
Building Blocks ◽  
Pharmaceutical Compounds ◽  
Stage Conversion

Herein we describe the development and application of a method for the mild, late-stage conversion of primary sulfonamides to several other other functional groups. These reactions occur via initial reductive deamination of sulfonamides to sulfinates via an NHC-catalyzed reaction of transiently formed <i>N</i>-sulfonylimines. The method described here is tolerant of nearly all common functional groups, as exemplified by the late-stage derivatization of several complex pharmaceutical compounds. Based on the prevalence of sulfonamide-containing drugs and building blocks, we have developed a method to enable sulfonamides to be applied as versatile synthetic handles for synthetic chemsitry.

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