Advanced Monte Carlo simulations of the adsorption of chiral alcohols in a homochiral metal‐organic framework

Qiao, Zhiwei; Torres‐Knoop, Ariana; Dubbeldam, David; Fairen‐Jimenez, David; Jian, Zhou; Snurr, Randall Q.

doi:10.1002/aic.14415

Cited by 17 publications

(10 citation statements)

References 69 publications

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“…Other implemented methods in RASPA to improve the efficiency of MC simulations are parallel-tempering and mole fraction replica exchange. [46,47] …”

Section: Efficient Algorithms For Open Ensemblesmentioning

confidence: 99%

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

Dubbeldam

Calero

Ellis

et al. 2015

Molecular Simulation

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A new software package, RASPA, for simulating adsorption and diffusion of molecules in flexible nanoporous materials is presented. The code implements the latest state-of-the-art algorithms for molecular dynamics and Monte Carlo (MC) in various ensembles including symplectic/measure-preserving integrators, Ewald summation, configurational-bias MC, continuous fractional component MC, reactive MC and Baker's minimisation. We show example applications of RASPA in computing coexistence properties, adsorption isotherms for single and multiple components, self-and collective diffusivities, reaction systems and visualisation. The software is released under the GNU General Public License.

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“…Other implemented methods in RASPA to improve the efficiency of MC simulations are parallel-tempering and mole fraction replica exchange. [46,47] …”

Section: Efficient Algorithms For Open Ensemblesmentioning

confidence: 99%

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

Dubbeldam

Calero

Ellis

et al. 2015

Molecular Simulation

Self Cite

1,564

1,529

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“…The result consists with our explanation with the bonding between the open metal site and the alcohol. For further investigation, molecular simulations would be helpful. , …”

Section: Resultsmentioning

confidence: 99%

“…For further investigation, molecular simulations would be helpful. 55,56 The results showed that the appropriate pore size of the adsorbent was essential for adsorption at low pressure. In general, for material development of porous coordination polymers including metal organic frameworks, the surface area had to expand as much as possible to increase the capacity.…”

Section: Methodsmentioning

confidence: 99%

Trace Alcohol Adsorption by Metal Hexacyanocobaltate Nanoparticles and the Adsorption Mechanism

et al. 2018

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Adsorption of alkyl chain alcohols, ranging from methanol to n-hexanol, on manganese hexacyanocobaltate (MnHCCo) and copper hexacyanocobaltate (CuHCCo) nanoparticles was evaluated. The equilibrium adsorption capacity at low pressure was found to be larger than previously published results using other kinds of adsorbents, metal organic frameworks, zeolites, and activated carbons. For example, MnHCCo adsorbed 5 mmol/g of methanol at only 8.9 Pa, less than 1/10 of the lowest pressures used in previous studies. The adsorption can be understood using a two-step process: initial adsorption into the crystal (intra-nanoparticle adsorption) followed by that among the nanoparticles (inter-nanoparticle adsorption). The suggested mechanism was supported by the analysis of the adsorption isotherm with the dual-site Langmuir equation, and the entropy loss in the adsorption process. The highest adsorption amount at low pressure was caused by a combination of coordination bonding between alcohol molecules at the high-density open metal sites in the adsorbent and by the intermolecular interaction between the framework of the adsorbent and the alkyl chain of alcohols.

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“…But these species are not part of the original crystal, and they might have an influence on the fitted charges. Nevertheless, ESP derived charges, have been the most widely used methods to obtain atomic partial charges, with large success in modelling MOFs [44,52,76,[84][85][86][87][88][89][90][91]. Only in the last few years they have been gradually replaced by other methods better suited for studying periodic systems.…”

Section: G Electrostatic Potential (Esp) Derived Chargesmentioning

confidence: 99%

Atomic charges for modeling metal–organic frameworks: Why and how

Hamad

Balestra

Bueno-Pérez

et al. 2015

Journal of Solid State Chemistry

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Atomic partial charges are parameters of key importance in the simulation of Metal-Organic Frameworks (MOFs), since Coulombic interactions decrease with the distance more slowly than van der Waals interactions. But despite its relevance, there is no method to unambiguously assign charges to each atom, since atomic charges are not quantum observables. There are several methods that allow the calculation of atomic charges, most of them starting from the wavefunction or the electronic density or the system, as obtained with quantum mechanical calculations. In this work, we describe the most common methods employed to calculate atomic charges in MOFs. In order to show the influence that even small variations of structure have on atomic charges, we present the results that we obtained for DMOF-1. We also discuss the effect that small variations of atomic charges have on the predicted structural properties IRMOF-1. arXiv:1802.08771v1 [cond-mat.mtrl-sci]

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Advanced Monte Carlo simulations of the adsorption of chiral alcohols in a homochiral metal‐organic framework

Cited by 17 publications

References 69 publications

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

Trace Alcohol Adsorption by Metal Hexacyanocobaltate Nanoparticles and the Adsorption Mechanism

Atomic charges for modeling metal–organic frameworks: Why and how

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