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Artikel: Mixing I and Br in Inorganic Perovskites: Atomistic Insights from Reactive Molecular Dynamics Simulations.

Pols, Mike / van Duin, Adri C T / Calero, Sofía / Tao, Shuxia

The journal of physical chemistry. C, Nanomaterials and interfaces

2024 Band 128, Heft 9, Seite(n) 4111–4118

Abstract: All-inorganic halide perovskites have received a great deal of attention as attractive alternatives to overcome the stability issues of hybrid halide perovskites that are commonly associated with organic cations. To find a compromise between the ... ...

Abstract	All-inorganic halide perovskites have received a great deal of attention as attractive alternatives to overcome the stability issues of hybrid halide perovskites that are commonly associated with organic cations. To find a compromise between the optoelectronic properties of CsPbI
Sprache	Englisch
Erscheinungsdatum	2024-02-23
Erscheinungsland	United States
Dokumenttyp	Journal Article
ISSN	1932-7447
ISSN	1932-7447
DOI	10.1021/acs.jpcc.4c00563
Datenquelle	MEDical Literature Analysis and Retrieval System OnLINE

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Artikel ; Online: Exploring Gas-Phase Chemical Reactions in NH

Jeong, Ga-Un / van Duin, Adri C T / Xuan, Yuan

The journal of physical chemistry. A

2024 Band 128, Heft 13, Seite(n) 2584–2593

Abstract: Hexagonal boron nitride (hBN) has attracted significant attention as a two-dimensional (2D) material due to its unique structure and properties. In this paper, we investigated the gas-phase reactions between ... ...

Abstract	Hexagonal boron nitride (hBN) has attracted significant attention as a two-dimensional (2D) material due to its unique structure and properties. In this paper, we investigated the gas-phase reactions between B
Sprache	Englisch
Erscheinungsdatum	2024-03-26
Erscheinungsland	United States
Dokumenttyp	Journal Article
ISSN	1520-5215
ISSN (online)	1520-5215
DOI	10.1021/acs.jpca.3c08051
Datenquelle	MEDical Literature Analysis and Retrieval System OnLINE

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Artikel ; Online: Development and validation of a general-purpose ReaxFF reactive force field for earth material modeling.

Zhang, Yingchun / Liu, Xiandong / van Duin, Adri C T / Lu, Xiancai / Meijer, Evert Jan

The Journal of chemical physics

2024 Band 160, Heft 9

Abstract: ReaxFF reactive force field bridges the gap between nonreactive molecular simulations and quantum mechanical calculations and has been widely applied during the past two decades. However, its application to earth materials, especially those under high T- ... ...

Abstract	ReaxFF reactive force field bridges the gap between nonreactive molecular simulations and quantum mechanical calculations and has been widely applied during the past two decades. However, its application to earth materials, especially those under high T-P conditions relevant to Earth's interior, is still limited due to the lack of available parameters. Here, we present the development and validation of a ReaxFF force field containing several of the most common elements in Earth's crust, i.e., Si/Al/O/H/Na/K. The force field was trained against a large data set obtained from density functional theory (DFT) calculations, including charges, bond/angle distortion curves, equation of states, ion migration energy profiles, and condensation reaction energies. Different coordination environments were considered in the training set. The fitting results showed that the current force field can well reproduce the DFT data (the Pearson correlation coefficient, Rp, is 0.95). We validated the force field on mineral-water interfaces, hydrous melts/supercritical geofluids, and bulk crystals. It was found that the current force field performed excellently in predicting the structural, thermodynamic, and transport properties of various systems (Rp = 0.95). Moreover, possible applications and future development have been discussed. The results obtained in this study suggest that the current force field holds good promise to model a wide range of processes and thus open opportunities to advance the application of ReaxFF in earth material modeling.
Sprache	Englisch
Erscheinungsdatum	2024-03-01
Erscheinungsland	United States
Dokumenttyp	Journal Article
ZDB-ID	3113-6
ISSN	1089-7690 ; 0021-9606
ISSN (online)	1089-7690
ISSN	0021-9606
DOI	10.1063/5.0194486
Datenquelle	MEDical Literature Analysis and Retrieval System OnLINE

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Artikel ; Online: Development and application of ReaxFF methodology for understanding the chemical dynamics of metal carbonates in aqueous solutions.

Dasgupta, Nabankur / Chen, Chen / van Duin, Adri C T

Physical chemistry chemical physics : PCCP

2022 Band 24, Heft 5, Seite(n) 3322–3337

Abstract: A new ReaxFF reactive force field has been developed for metal carbonate systems including ... ...

Abstract	A new ReaxFF reactive force field has been developed for metal carbonate systems including Na
Sprache	Englisch
Erscheinungsdatum	2022-02-02
Erscheinungsland	England
Dokumenttyp	Journal Article
ZDB-ID	1476244-4
ISSN	1463-9084 ; 1463-9076
ISSN (online)	1463-9084
ISSN	1463-9076
DOI	10.1039/d1cp04790f
Datenquelle	MEDical Literature Analysis and Retrieval System OnLINE

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Artikel ; Online: ReaxFF Force Field Development for Gas-Phase hBN Nanostructure Synthesis.

Lele, Aditya / Krstic, Predrag / van Duin, Adri C T

The journal of physical chemistry. A

2022 Band 126, Heft 4, Seite(n) 568–582

Abstract: Two-dimensional (2D) hexagonal boron nitride materials are isomorphs of carbon nanomaterials and hold promise for electronics applications owing to their unique properties. Despite the recent advances in synthesis, the current production capacity for ... ...

Abstract	Two-dimensional (2D) hexagonal boron nitride materials are isomorphs of carbon nanomaterials and hold promise for electronics applications owing to their unique properties. Despite the recent advances in synthesis, the current production capacity for boron nitride (BN) nanostructures is far behind that for carbon-based nanostructures. Understanding the growth mechanism of BN nanostructures through modeling and experiments is key to improving this situation. In the current work, we present the development of a ReaxFF-based force field capable of modeling the gas-phase chemistry important for the chemical vapor deposition (CVD) synthesis process. This force field is parameterized to model the boron nitride nanostructure (BNNS) formation in the gas phase using BN and HBNH as precursors. Our ReaxFF simulations show that BN is the best of these two precursors in terms of quality and the size of BNNSs. The BN precursors lead to the formation of closed BNNSs. However, BNNSs are replaced with complex polymeric structures at temperatures of 2500 K and higher due to entropic effects. Compared to the BN precursors, the HBNH precursors form relatively small, flat, and low-quality BNNSs, but this structure is less affected by temperature. Additives like H
Sprache	Englisch
Erscheinungsdatum	2022-01-20
Erscheinungsland	United States
Dokumenttyp	Journal Article
ISSN	1520-5215
ISSN (online)	1520-5215
DOI	10.1021/acs.jpca.1c09648
Datenquelle	MEDical Literature Analysis and Retrieval System OnLINE

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Artikel ; Online: Understanding physical chemistry of Ba

Akbarian, Dooman / Nayir, Nadire / van Duin, Adri C T

Physical chemistry chemical physics : PCCP

2021 Band 23, Heft 44, Seite(n) 25056–25062

Abstract: Barium strontium titanate ... ...

Abstract	Barium strontium titanate Ba
Sprache	Englisch
Erscheinungsdatum	2021-11-17
Erscheinungsland	England
Dokumenttyp	Journal Article
ZDB-ID	1476244-4
ISSN	1463-9084 ; 1463-9076
ISSN (online)	1463-9084
ISSN	1463-9076
DOI	10.1039/d1cp03353k
Datenquelle	MEDical Literature Analysis and Retrieval System OnLINE

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Artikel ; Online: Development of a Charge-Implicit ReaxFF for C/H/O Systems.

Kański, Michał / Hrabar, Sviatoslav / van Duin, Adri C T / Postawa, Zbigniew

The journal of physical chemistry letters

2022 Band 13, Heft 2, Seite(n) 628–633

Abstract: Modeling chemical reactions in condensed phases is difficult. Interaction potentials (or force fields) like ReaxFF can perform this modeling with a high overall accuracy, but the disadvantage of ReaxFF is a low simulation speed arising from costly ... ...

Abstract	Modeling chemical reactions in condensed phases is difficult. Interaction potentials (or force fields) like ReaxFF can perform this modeling with a high overall accuracy, but the disadvantage of ReaxFF is a low simulation speed arising from costly algorithms, in particular charge equilibration. Therefore, we reparametrized ReaxFF to incorporate Coulomb forces into other terms of the force field. Because of this change, our charge-implicit ReaxFF-CHO is >2 times faster than the original parametrization. Despite the lack of explicit electrostatic interactions, our potential can correctly model the reactions and densities of systems containing carbon, hydrogen, and oxygen atoms. We have used the new potential to simulate bombardment of trehalose by water clusters. It has been observed experimentally that these water projectiles can increase the sensitivity of secondary ion mass spectrometry by more than an order of magnitude, but no explanation for this phenomenon was given. Our simulations show that the increase in the intensity of the recorded signal coincides with the emission of trehalose-water complexes.
Sprache	Englisch
Erscheinungsdatum	2022-01-12
Erscheinungsland	United States
Dokumenttyp	Journal Article
ISSN	1948-7185
ISSN (online)	1948-7185
DOI	10.1021/acs.jpclett.1c03867
Datenquelle	MEDical Literature Analysis and Retrieval System OnLINE

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Artikel ; Online: ReaxFF reactive molecular dynamics simulations to study the interfacial dynamics between defective h-BN nanosheets and water nanodroplets.

Verma, Akarsh / Zhang, Weiwei / van Duin, Adri C T

Physical chemistry chemical physics : PCCP

2021 Band 23, Heft 18, Seite(n) 10822–10834

Abstract: In this work, the authors have developed a reactive force field (ReaxFF) to investigate the effect of water molecules on the interfacial interactions with vacancy defective hexagonal boron nitride (h-BN) nanosheets by introducing parameters suitable for ... ...

Abstract	In this work, the authors have developed a reactive force field (ReaxFF) to investigate the effect of water molecules on the interfacial interactions with vacancy defective hexagonal boron nitride (h-BN) nanosheets by introducing parameters suitable for the B/N/O/H chemistry. Initially, molecular dynamics simulations were performed to validate the structural stability and hydrophobic nature of h-BN nanosheets. The water molecule dissociation mechanism in the vicinity of vacancy defective h-BN nanosheets was investigated, and it was shown that the terminal nitrogen and boron atoms bond with a hydrogen atom and hydroxyl group, respectively. Furthermore, it is predicted that the water molecules arrange themselves in layers when compressed in between two h-BN nanosheets, and the h-BN nanosheet fracture nucleates from the vacancy defect site. Simulations at elevated temperatures were carried out to explore the water molecule trajectory near the functionalized h-BN pores, and it was observed that the intermolecular hydrogen bonds lead to agglomeration of water molecules near these pores when the temperature was lowered to room temperature. The study was extended to observe the effect of pore sizes and temperatures on the contact angle made by a water nanodroplet on h-BN nanosheets, and it was concluded that the contact angle would be less at higher temperatures and larger pore sizes. This study provides important information for the use of h-BN nanosheets in nanodevices for water desalination and underwater applications, as these h-BN nanosheets possess the desired adsorption capability and structural stability.
Sprache	Englisch
Erscheinungsdatum	2021-04-28
Erscheinungsland	England
Dokumenttyp	Journal Article
ZDB-ID	1476244-4
ISSN	1463-9084 ; 1463-9076
ISSN (online)	1463-9084
ISSN	1463-9076
DOI	10.1039/d1cp00546d
Datenquelle	MEDical Literature Analysis and Retrieval System OnLINE

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Artikel ; Online: Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics.

Kritikos, Efstratios M / Lele, Aditya / van Duin, Adri C T / Giusti, Andrea

The Journal of chemical physics

2023 Band 158, Heft 5, Seite(n) 54109

Abstract: Reactive Molecular Dynamics (MD) and Density Functional Theory (DFT) computations are performed to provide insight into the effects of external electrostatic fields on hydrocarbon reaction kinetics. By comparing the results from MD and DFT, the ... ...

Abstract	Reactive Molecular Dynamics (MD) and Density Functional Theory (DFT) computations are performed to provide insight into the effects of external electrostatic fields on hydrocarbon reaction kinetics. By comparing the results from MD and DFT, the suitability of the MD method in modeling electrodynamics is first assessed. Results show that the electric field-induced polarization predicted by the MD charge equilibration method is in good agreement with various DFT charge partitioning schemes. Then, the effects of oriented external electric fields on the transition pathways of non-redox reactions are investigated. Results on the minimum energy path suggest that electric fields can cause catalysis or inhibition of oxidation reactions, whereas pyrolysis reactions are not affected due to the weaker electronegativity of the hydrogen and carbon atoms. MD simulations of isolated reactions show that the reaction kinetics is also affected by applied external Lorentz forces and interatomic Coulomb forces since they can increase or decrease the energy of collision depending on the molecular conformation. In addition, electric fields can affect the kinetics of polar species and force them to align in the direction of field lines. These effects are attributed to energy transfer via intermolecular collisions and stabilization under the external Lorentz force. The kinetics of apolar species is not significantly affected mainly due to the weak induced dipole moment even under strong electric fields. The dynamics and reaction rates of species are studied by means of large-scale combustion simulations of n-dodecane and oxygen mixtures. Results show that under strong electric fields, the fuel, oxidizer, and most product molecules experience translational and rotational acceleration mainly due to close charge transfer along with a reduction in their vibrational energy due to stabilization. This study will serve as a basis to improve the current methods used in MD and to develop novel methodologies for the modeling of macroscale reacting flows under external electrostatic fields.
Sprache	Englisch
Erscheinungsdatum	2023-01-10
Erscheinungsland	United States
Dokumenttyp	Journal Article
ZDB-ID	3113-6
ISSN	1089-7690 ; 0021-9606
ISSN (online)	1089-7690
ISSN	0021-9606
DOI	10.1063/5.0134785
Datenquelle	MEDical Literature Analysis and Retrieval System OnLINE

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Buch ; Online: A Reactive Force Field Approach to Modeling Corrosion of NiCr Alloys in Molten FLiNaK Salts

Arkoub, Hamdy / Dwivedi, Swarit / van Duin, Adri C. T. / Jin, Miaomiao

2023

Abstract: The interface between NiCr alloys and FLiNaK molten salt exhibits complex corrosion behavior, mainly driven by intricate chemical interactions involving Cr and F$\mathrm{^-}$ ions. Understanding these dynamic reactions is crucial for developing effective ...

Abstract	The interface between NiCr alloys and FLiNaK molten salt exhibits complex corrosion behavior, mainly driven by intricate chemical interactions involving Cr and F$\mathrm{^-}$ ions. Understanding these dynamic reactions is crucial for developing effective corrosion mitigation strategies to ensure the long-term durability of Ni-based alloy components in molten salt technologies. However, obtaining molecular-level understanding through experiments is challenging. To address this, we utilize reactive molecular dynamics simulations enabled by a reactive force field, ReaxFF, to investigate detailed reaction dynamics at the atomic level. Since there is currently no available force field involving fluoride salt and Ni-based alloys, we first present the development of the ReaxFF parameter set for Ni/Cr/F/Li/Na/K based on extensive first-principles calculations. With this force field, we achieve a strong agreement for the structure of FLiNaK molten salt by comparing the pair distribution functions with experimental and simulation results. Furthermore, it successfully reproduces the experimental phenomenon of Cr dissolution in fluoride salt, with the corrosion rate depending on the alloy and salt compositions. Particularly, it reveals that increasing the concentration of Li can enhance the formation of a compact double layer, mitigating Cr dissolution. This work enables a fundamental understanding of the interfacial behavior between fluoride salt and NiCr alloys.
Schlagwörter	Condensed Matter - Materials Science
Thema/Rubrik (Code)	669
Erscheinungsdatum	2023-10-09
Erscheinungsland	us
Dokumenttyp	Buch ; Online
Datenquelle	BASE - Bielefeld Academic Search Engine (Lebenswissenschaftliche Auswahl)

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