Modelling the assembly of nanoporous silica materials
We present a perspective on the molecular modelling of nanoporous silica material
synthesis. We focus on two classes of materials: microporous zeolite materials in their all …
synthesis. We focus on two classes of materials: microporous zeolite materials in their all …
Computationally guided synthesis of carbon coated mesoporous silica materials
Mesoporous silica materials (MSMs) are well-suited for biomedical applications due to their
unique features, including a large surface area and tunable pore size. To enhance their …
unique features, including a large surface area and tunable pore size. To enhance their …
Modelling the self-assembly of silica-based mesoporous materials
M Jorge, AW Milne, ON Sobek, A Centi… - Molecular …, 2018 - Taylor & Francis
Abstract Periodic Mesoporous Silicas (PMS) are one of the prime examples of templated
porous materials–there is a clear connection between the porous network structure and the …
porous materials–there is a clear connection between the porous network structure and the …
Molecular simulations of the synthesis of periodic mesoporous silica phases at high surfactant concentrations
Molecular dynamics simulations of a coarse-grained model are used to study the formation
mechanism of periodic mesoporous silica over a wide range of cationic surfactant …
mechanism of periodic mesoporous silica over a wide range of cationic surfactant …
Modeling self-assembly of silica/surfactant mesostructures in the templated synthesis of nanoporous solids
A novel coarse-grained (CG) model to study the self-assembly of silica/surfactant
mesostructures during the synthesis of periodic mesoporous silica is reported. Molecular …
mesostructures during the synthesis of periodic mesoporous silica is reported. Molecular …
Molecular dynamics simulation of the early stages of the synthesis of periodic mesoporous silica
We present results of detailed atomistic modeling of the early stages of the synthesis of
periodic mesoporous silica using molecular dynamics. Our simulations lead to the proposal …
periodic mesoporous silica using molecular dynamics. Our simulations lead to the proposal …
Transferable coarse-grained MARTINI model for methacrylate-based copolymers
G Campos-Villalobos, FR Siperstein… - Molecular Systems Design …, 2019 - pubs.rsc.org
A versatile and transferable coarse-grained (CG) model was developed to investigate the
self-assembly of two ubiquitous methacrylate-based copolymers: poly (ethylene oxide-b …
self-assembly of two ubiquitous methacrylate-based copolymers: poly (ethylene oxide-b …
Solvent-induced morphological transitions in methacrylate-based block-copolymer aggregates
G Campos-Villalobos, FR Siperstein, A Charles… - Journal of colloid and …, 2020 - Elsevier
Abstract Poly (ethylene oxide)-b-poly (butylmethacrylate)(PEO-b-PBMA) copolymers have
recently been identified as excellent building blocks for the synthesis of hierarchical …
recently been identified as excellent building blocks for the synthesis of hierarchical …
Simulating the formation of surfactant-templated mesoporous silica materials: a model with both surfactant self-assembly and silica polymerization
L Jin, SM Auerbach, PA Monson - Langmuir, 2013 - ACS Publications
We have used Monte Carlo simulations to study the formation of the MCM-41 mesoporous
silica material, with a new lattice model featuring explicit representations of both silicic acid …
silica material, with a new lattice model featuring explicit representations of both silicic acid …
Phase evolution during one-pot synthesis of amine modified mesoporous silica materials: Preparation, properties, carbon dioxide adsorption
Amino-functionalized mesoporous MCM-41 materials were synthesised by co-condensation
of amino-organosiloxane precursors, namely 3-aminopropyltrimethoxysiloxane (APS), 3 …
of amino-organosiloxane precursors, namely 3-aminopropyltrimethoxysiloxane (APS), 3 …