The role of charge-matching in nanoporous materials formation

Centi, Alessia; Manning, Joseph R. H.; Srivastava, b Vibha; Meurs, b Sandra van; Patwardhan, Siddharth V.; Jorge, Miguel

doi:10.1039/c8mh01640b

Cited by 14 publications

(26 citation statements)

References 39 publications

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“…A typical case investigated by Ramdzan and collaborators 11 shows that the clustering behavior of protein molecules influences their structure and function and is associated with neurodegenerative diseases. Alternatively, the self-assembly of giant clusters in solution is thought to be the first step in the templating of certain nanomaterials 12 . And, Truskett 13,14 propose the use of clusters to design porous materials with well-defined voids.…”

Section: Introductionmentioning

confidence: 99%

Cluster formation in symmetric binary SALR mixtures

Tan

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Ferreiro-Rangel

et al. 2021

The Journal of Chemical Physics

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The equilibrium cluster fluid state of a symmetric binary mixture of particles interacting through short-ranged attractive (SA) and long-ranged repulsive (LR) interactions is investigated through Monte Carlo simulations. We find the clustering behavior for this system is controlled by the cross-interaction between the two types of particles. For a weak cross-attraction, the system displays behavior that is a composite of the behavior of the individual components, i.e. the two components can both form giant clusters independently and the clusters distribute evenly in the system. For a strong cross-attraction, we instead find the resulting clusters are mixtures of both components. Between these limits, both components can form relatively pure clusters, but unlike clusters can join at their surfaces to form composite clusters. These insights should help to understand the mechanisms for clustering in experimental binary mixture systems, and help tailor the properties of novel nanomaterials.

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Section: Introductionmentioning

confidence: 99%

Cluster formation in symmetric binary SALR mixtures

Tan

Afify

Ferreiro-Rangel

et al. 2021

The Journal of Chemical Physics

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“…[ 77 ] In a similar vein, the surfactant‐templated formation of porous silica materials has been investigated in detail by Jorge, Pérez‐Sánchez, Gomes, and co‐workers. [ 171–175 ] For example, their studies highlighted the critical role of silica oligomers in bridging micelles and hence allow the formation of aggregates. [ 172 ] Additionally, the self‐assembly of asphaltenes [ 82,176–179 ] has also been investigated, as their stability in solution strongly depends on temperature, pressure, and composition and is important in process and energy engineering.…”

Section: Example Applicationsmentioning

confidence: 99%

The Martini Model in Materials Science

2021

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The Martini model, a coarse‐grained force field initially developed with biomolecular simulations in mind, has found an increasing number of applications in the field of soft materials science. The model's underlying building block principle does not pose restrictions on its application beyond biomolecular systems. Here, the main applications to date of the Martini model in materials science are highlighted, and a perspective for the future developments in this field is given, particularly in light of recent developments such as the new version of the model, Martini 3.

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“… 5 As a final example, of more direct relevance to our research, organosilicon compounds like tetraethoxysilane are key precursor species in the synthesis of porous materials like zeolites, 6 , 7 periodic mesoporous silicas, 8 , 9 organosilicas, 10 , 11 and bioinspired silica. 3 , 12 …”

Section: Introductionmentioning

confidence: 99%

“… 32 , 33 The results from all these atomistic simulations formed the basis for the development of a coarse-grained model of precursor solutions in the synthesis of several classes of nanoporous silica materials. 9 , 11 , 12 , 34 − 36 …”

Section: Introductionmentioning

confidence: 99%

New Force-Field for Organosilicon Molecules in the Liquid Phase

et al. 2021

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In this paper, we present a new molecular model that can accurately predict thermodynamic liquid state and phase-change properties for organosilicon molecules including several functional groups (alkylsilane, alkoxysilane, siloxane, and silanol). These molecules are of great importance in geological processes, biological systems, and material science, yet no force field currently exists that is widely applicable to organosilicates. The model is parametrized according to the recent Polarization-Consistent Approach (PolCA), which allows for polarization effects to be incorporated into a nonpolarizable model through post facto correction terms and is therefore consistent with previous parametrizations of the PolCA force field. Alkyl groups are described by the United-Atom approach, bond and angle parameters were taken from previous literature studies, dihedral parameters were fitted to new quantum chemical energy profiles, point charges were calculated from quantum chemical optimizations in a continuum solvent, and Lennard-Jones dispersion/repulsion parameters were fitted to match the density and enthalpy of vaporization of a small number of selected compounds. Extensive validation efforts were carried out, after careful collection and curation of experimental data for organosilicates. Overall, the model performed quite well for the density, enthalpy of vaporization, dielectric constant, and self-diffusion coefficient, but it slightly overestimated the magnitude of self-solvation free energies. The modular and transferable nature of the PolCA force field allows for further extensions to other types of silicon-containing compounds.

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The role of charge-matching in nanoporous materials formation

Abstract: Multi-scale modelling and experiments show that self-assembly of amine-templated silica occurs through charge-matching and not through the accepted neutral-templating mechanism.

Cited by 14 publications

References 39 publications

Cluster formation in symmetric binary SALR mixtures

Cluster formation in symmetric binary SALR mixtures

The Martini Model in Materials Science

New Force-Field for Organosilicon Molecules in the Liquid Phase

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