Lattice Dynamics Simulation of Thermal Contraction of Faujasites

Krokidas, Panagiotis; Skouras, E. D.; Nikolakis, Vladimiros; Burganos, Vasilis N.

doi:10.1021/jp1073736

Cited by 15 publications

(30 citation statements)

References 46 publications

(92 reference statements)

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“…Effect of temperature on volume of FAU zeolite. Here, V 0 is the volume of optimized unit cell at 50 K. Here, the results of the MZHB potential (our work) is compared with the potentials by Sanders et al, Ramsahye and Bell, Krokidas et al, and Nasluzov et al Experimental data is from Ref. .…”

Section: Resultsmentioning

confidence: 99%

“…MZHB 0.083 0.145 ZHB [10] 0.345 0.796 Sanders et al [13] 0.060 0.167 Ramsahye and Bell [19] 0.199 0.448 Krokidas et al [20] 0.115 0.296 Schr€ oder and Sauer [15] 0.213 0.374 Nasluzov et al [16] 0.126 0.389 BKS [18] 0.225 0.520 Figure 1. Distribution of SiAO bond length, OASiAO, and SiAOASi angles computed from MD at 300 K. The vertical solid line (black color) shows the average value from MD while the dashed line (red color) is the experiment value.…”

Section: Potentials Mae Maxementioning

confidence: 99%

“…To capture the cation mobility and adsorption of chloroform on NaY, a modified potential was suggested by Ramsahye and Bell, where the functional form is similar to Sanders et al and charges were the same as that of the BKS potential . A further modified version of this potential was proposed by Krokidas et al to study the lattice dynamics of zeolite frameworks, by changing the angular terms and introducing additional two‐body harmonic terms. Zimmerman et al have reported a modified CHARMM MM force‐field for silica in their QM/MM simulations to model hydrocarbon–zeolite interactions .…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

A potential with low point charges for pure siliceous zeolites

Sahoo

Nair

2015

J Comput Chem

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A modified CHARMM force-field (ZHB potential) with low point charges for silica was previously proposed by Zimmerman et al. (J. Chem. Theory Comput. 2011, 7, 1695). The ZHB potential is advantageous for quantum mechanics/molecular mechanics simulations as it minimizes the electron spill-out problems. In the same spirit, here we propose a modified ZHB potential (MZHB) by reformulating its bonding potential, while retaining the nonbonding potential as in the ZHB force-field. We show that several structural and dynamic properties of silica, like the IR spectrum, distribution functions, mechanical properties, and negative thermal expansion computed using the MZHB potential agree well with experimental data. Further, transferability of MZHB is also tested for reproducing the crystallographic structures of several polymorphs of silica. © 2015 Wiley Periodicals, Inc.

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Section: Resultsmentioning

confidence: 99%

Section: Potentials Mae Maxementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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A potential with low point charges for pure siliceous zeolites

Sahoo

Nair

2015

J Comput Chem

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“…Therefore, we needed modifications of the Krokidas potential for MD simulations. 8,9,17 and the present simulation using the Krokidas potential in the temperature range of 50−600 K. The experimental data of NaX below 300 K are for NaX with Si/Al ratio of 1.54, and those above 300 K are for NaX with Si/Al ratio of 1. 15.…”

Section: Resultsmentioning

confidence: 77%

Temperature Dependence of Volume Change of NaX and NaY Zeolites Using Molecular Dynamics Simulations

et al. 2014

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The thermal expansion behavior of faujasite zeolites, dealuminated Y (DAY), NaX, and NaY, has been studied by means of molecular dynamics (MD) simulations. In this work, harmonic potential parameters for the bond stretching and the angle bending are optimized for the MD simulations. The simulation results show that DAY and NaY monotonously contract over the entire temperature range 50−600 K, but the coefficient of thermal expansion of DAY is a more negative value (−4.2 × 10 −6 K −1 ) than that of NaY (−2.9 × 10 −6 K −1 ). On the other hand, NaX contracts up to room temperature and expands upon further heating. The analysis of bond lengths and angles shows that the volume change behaviors are highly correlated to the bond angle changes with temperature. The nonmonotonous volume change behavior of NaX is also directly related to the bond angle changes. From the radial distribution function of Na + ions, we found that the highly concentrated Na + ions in NaX can exert repulsive forces on each other, such that the volume change direction above room temperature can be reversed.

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“…It is important to understand how zeolites behave as a function of temperature. In recent years, research has been carried out on NTE in purely siliceous zeolitic structures [31,32] and with a little less attention [31,33] to aluminum-containing zeolites, in which it is known that structures and properties are particularly sensitive to extra-structural charge balancing cations and host molecules in the pores.…”

Section: Expansion At Elevated Temperaturesmentioning

confidence: 99%

Characterizations and Industrial Applications for Cement and Concrete Incorporated Natural Zeolite

Domínguez¹,

Abdellaoui²,

Abatal³

et al. 2018

Zeolites and Their Applications

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Zeolites have been widely used in various industries, leading to a high commercial value; this is mainly due to the wide diversity of naturally occurring species and the ability to synthesize new types. In the cement and concrete industry, natural zeolite is a popular natural pozzolanic material in some regions of the world owing to their economic, environmental, and technical advantages, among others, used pozzolanic materials. Many works have reported the use of natural zeolite as substituent material for cement in mortar and concrete. Generally, the use of natural zeolite can overcome environmental and economic problems associated with the use of high quantity of cement; furthermore, it is shown a strength enhancement and durability improvement properties of cement and concrete composites. In this context, this chapter strives to review the application of natural zeolite as pozzolan in cement and concrete composites, its characteristic, its proper incorporation, and each of the influencing parameters. In addition, the elaboration methods, textural and mechanical characterization, and applications of these composites will be treated.

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Lattice Dynamics Simulation of Thermal Contraction of Faujasites

Cited by 15 publications

References 46 publications

A potential with low point charges for pure siliceous zeolites

A potential with low point charges for pure siliceous zeolites

Temperature Dependence of Volume Change of NaX and NaY Zeolites Using Molecular Dynamics Simulations

Characterizations and Industrial Applications for Cement and Concrete Incorporated Natural Zeolite

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