Development of non-bonded interaction parameters between hexagonal boron-nitride and water

Achari, Preeya F.; Bejagam, Karteek K.; Singh, Samrendra; Deshmukh, Sanket A.

doi:10.1016/j.commatsci.2019.02.011

Cited by 10 publications

(47 citation statements)

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“…Cai et al measured the variation of the E 2g mode frequency due to temperature variation and the thermal expansion coefficient (TEC) of one to three layers hBN at 300–400 K. Very recently, Li et al and Chen et al have reported the temperature dependence of the in-plane E 2g Raman active mode for relatively thick hBN samples. From the theoretical perspective, the temperature structural stability and the thermomechanical properties of monolayer hBN have been investigated using lattice dynamics within the quasi-harmonic approximation and molecular dynamics (MD), empirical force constant model, and classical atomistic MD simulations, − with recent studies emerging on interactions of hBN with metallic surfaces and water molecules. , …”

Section: Introductionmentioning

confidence: 99%

Thermomechanical Response of Supported Hexagonal Boron Nitride Sheets of Various Thicknesses

et al. 2020

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Raman spectroscopy is employed to investigate the temperature dependence of the E2g phonon mode of single-layer, few-layer (FL), and bulk hexagonal boron nitride (hBN) sheets, situated over Si/SiO2 (90 nm). Depending on the sample, two temperature regimes are recorded. In the low to mid range of the examined temperatures, the monolayer and FL samples exhibit significantly higher slopes compared to the thicker ones because of the thermal expansion of the underlying substrate. In the high-temperature region, all the examined samples show almost the same temperature slope, indicating slippage of the hBN sheets relative to the substrate and providing strong evidence that the slopes of the monolayer, FL, and bulk hBN are quite similar of about −0.020 cm–1/K. This is further justified from the full width at half-maximum versus T of the studied samples and the observed similarities of the thermal expansion coefficient (TEC) of one to three layers and bulk hBN, revealing a comparable level of anharmonicity for the E2g mode from the monolayer up to bulk hBN. Moreover, using a finite element method, we have determined the TEC of the underling substrate and the strain induced by TEC mismatch between the single-layer hBN and the substrate. Consequently, the intrinsic frequency shift of the E2g mode for the monolayer hBN upon temperature change is extracted. Finally, the vibrational response of monolayer hBN upon temperature is also examined by means of computational simulations, and satisfactory agreement with the experiment is obtained.

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Section: Introductionmentioning

confidence: 99%

Thermomechanical Response of Supported Hexagonal Boron Nitride Sheets of Various Thicknesses

et al. 2020

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“…Several experimental studies have focused on the hydrophobicity of the h -BN surface, reporting a range of water contact angles of 40°–66°, − with the most recent water contact angle measurement on single layer h -BN yielding a value of 52°. There have also been efforts to parametrize a force field to describe the interaction between water and h -BN, including those reported by Won and Aluru, , Hilder et al., Gordillo and Martí, Wu et al, Govind Rajan et al, and Achari et al Of these force fields, only the force field by Wu et al was parametrized against DMC-validated RPA data, with a predicted contact angle of ≈55°. Govind Rajan et al used ab initio molecular dynamics (MD) simulations and lattice dynamics calculations to parametrize their force field and obtained a contact angle of 81°, while Achari et al specifically fitted their force field to obtain a contact angle of around 47° …”

Section: Introductionmentioning

confidence: 99%

“…Govind Rajan et al used ab initio molecular dynamics (MD) simulations and lattice dynamics calculations to parametrize their force field and obtained a contact angle of 81°, 30 while Achari et al specifically fitted their force field to obtain a contact angle of around 47°. 29 Beyond a force field for the h-BN/water interface, there is an increasing need to describe the full extent of interactions between h-BN and other adsorbates, such as biomolecules, in the presence of liquid water. First-principles molecular simulation approaches could potentially describe these interactions, but such approaches are currently limited in system size and time scale.…”

Section: ■ Introductionmentioning

confidence: 99%

A Bespoke Force Field To Describe Biomolecule Adsorption at the Aqueous Boron Nitride Interface

Budi

Walsh

2019

Langmuir

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Reliable manipulation of the interface between 2D nanomaterials and biomolecules represents a current frontier in nanoscience. The ability to resolve the molecular-level structures of these biointerfaces would provide a fundamental data set that is needed to enable systematic and knowledge-based progress in this area. These structures are challenging to obtain via experiment alone, and molecular simulations offer a complementary approach to address this problem. Compared with graphene, the interface between hexagonal boron nitride (h-BN) and biomolecules is relatively understudied at present. While several force fields are currently available for modeling the h-BN/water interface, there is a lack of a suitable force field that can describe the interactions between h-BN, liquid water, and biomolecules. Here, we use density functional theory calculations to create a force field, BoNi-CHARMM, to describe biomolecular interactions at the aqueous h-BN interface. Verifying our force field presents an additional challenge, given the scarcity of available experimental data for these interfaces. We test our force field against experimental evidence regarding the water/surface contact angle and confirm that the force field provides experimentally consistent values. We also present preliminary data regarding predictions of the free energy of adsorption of a selection of amino acids at the aqueous h-BN interface, revealing arginine and tryptophan to be among the strongest binders. This force field provides an opportunity to initiate a systematic progression in our current understanding of how to capture the intermolecular interactions at the h-BN biointerface.

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“…Several works on a simple water/h-BN interface in which novel force field are developed and validated have been reported in literature [ 209 , 210 ], but only a few MD simulations are present up to date for ternary protein/water/h-BN structures. The main reason behind this is the lack of experimental data to validate the force fields for biomolecular adsorbates.…”

Section: Protein/surface Interactionsmentioning

confidence: 99%

Artificial Photosynthesis: Is Computation Ready for the Challenge Ahead?

Osella

2021

Nanomaterials

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A tremendous effort is currently devoted to the generation of novel hybrid materials with enhanced electronic properties for the creation of artificial photosynthetic systems. This compelling and challenging problem is well-defined from an experimental point of view, as the design of such materials relies on combining organic materials or metals with biological systems like light harvesting and redox-active proteins. Such hybrid systems can be used, e.g., as bio-sensors, bio-fuel cells, biohybrid photoelectrochemical cells, and nanostructured photoelectronic devices. Despite these efforts, the main bottleneck is the formation of efficient interfaces between the biological and the organic/metal counterparts for efficient electron transfer (ET). It is within this aspect that computation can make the difference and improve the current understanding of the mechanisms underneath the interface formation and the charge transfer efficiency. Yet, the systems considered (i.e., light harvesting protein, self-assembly monolayer and surface assembly) are more and more complex, reaching (and often passing) the limit of current computation power. In this review, recent developments in computational methods for studying complex interfaces for artificial photosynthesis will be provided and selected cases discussed, to assess the inherent ability of computation to leave a mark in this field of research.

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Development of non-bonded interaction parameters between hexagonal boron-nitride and water

Cited by 10 publications

References 47 publications

Thermomechanical Response of Supported Hexagonal Boron Nitride Sheets of Various Thicknesses

Thermomechanical Response of Supported Hexagonal Boron Nitride Sheets of Various Thicknesses

A Bespoke Force Field To Describe Biomolecule Adsorption at the Aqueous Boron Nitride Interface

Artificial Photosynthesis: Is Computation Ready for the Challenge Ahead?

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