Skip to main content
U.S. Department of Energy
Office of Scientific and Technical Information

Investigation of structure and dynamics of water confined between hybrid layered materials of graphene, boron nitride, and molybdenum disulfide

Journal Article · · Journal of Materials Science

Not provided.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Organization:
USDOE
DOE Contract Number:
AC02-05CH11231
OSTI ID:
1981493
Journal Information:
Journal of Materials Science, Vol. 57, Issue 23; ISSN 0022-2461
Publisher:
Springer
Country of Publication:
United States
Language:
English

References (109)

Designing hybrid materials journal November 2003
Recent progress in hybrid materials science journal January 2011
Tough, Bio-Inspired Hybrid Materials journal December 2008
Ionogels, ionic liquid based hybrid materials journal January 2011
Graphene-Biomineral Hybrid Materials journal March 2011
Electrochemical energy storage performance of 2D nanoarchitectured hybrid materials journal June 2021
Functionalized Hybridization of 2D Nanomaterials journal September 2019
2D inorganic nanosheet-based hybrid photocatalysts: Design, applications, and perspectives journal September 2019
Preparation and application of 0D-2D nanomaterial hybrid heterostructures for energy applications journal December 2021
Recent advancements in metal-based hybrid electrocatalysts supported on graphene and related 2D materials for the oxygen reduction reaction journal July 2017
Organic–inorganic hybrid nanoflowers: types, characteristics, and future prospects journal September 2015
Divalent-metal transport by NRAMP proteins at the interface of host–pathogen interactions journal August 2001
Assembled Organic/Inorganic p−n Junction Interface and Photovoltaic Cell on a Single Nanowire journal December 2009
Challenges and recent advances in MOF–polymer composite membranes for gas separation journal January 2016
Graphene: Status and Prospects journal June 2009
Stability and Band Gap Constancy of Boron Nitride Nanotubes journal November 1994
Recent advancements in boron nitride nanotubes journal January 2010
Direct Force Measurements and Kinking under Elastic Deformation of Individual Multiwalled Boron Nitride Nanotubes journal July 2007
Elastic Properties of C and B x C y N z Composite Nanotubes journal May 1998
Elastic modulus and resonance behavior of boron nitride nanotubes journal April 2004
Measurement of the elastic modulus of a multi-wall boron nitride nanotube journal February 1998
Thermal conductivity of B–C–N and BN nanotubes journal April 2005
A new look at thermal properties of nanotubes journal November 2007
Boron nitride nanotubes: Pronounced resistance to oxidation journal March 2004
Emerging energy applications of two-dimensional layered transition metal dichalcogenides journal November 2015
Atomic Layer Deposition of 2D Metal Dichalcogenides for Electronics, Catalysis, Energy Storage, and Beyond journal January 2021
Lithium adsorption on 2D transition metal dichalcogenides: towards a descriptor for machine learned materials design journal January 2020
Advances in transition metal dichalcogenide-based two-dimensional nanomaterials journal March 2021
Controllable Synthesis of Two‐Dimensional Molybdenum Disulfide (MoS 2 ) for Energy‐Storage Applications journal February 2020
Recent progress in synthesis of two-dimensional hexagonal boron nitride journal March 2017
MoS2/h-BN/Graphene Heterostructure and Plasmonic Effect for Self-Powering Photodetector: A Review journal March 2021
Two-dimensional MoS2: Properties, preparation, and applications journal March 2015
Ultrahigh humidity sensitivity of graphene oxide journal September 2013
NO 2 and humidity sensing characteristics of few-layer graphenes journal December 2009
Effects of temperature and strain rate on the mechanical properties of hexagonal boron nitride nanosheets journal December 2013
Preparation and Properties of Thin Film Boron Nitride journal January 1968
Graphene and MoS2 interacting with water: A comparison by ab initio calculations journal October 2016
The Role of Water in Modifying Friction within MoS 2 Sliding Interfaces journal April 2010
Effects of humidity on the electronic properties of graphene prepared by chemical vapour deposition journal July 2016
Humidity effects on the electrical properties of hexagonal boron nitride thin films journal January 2005
Electric breakdown phenomena in CBN layers journal April 1992
Electrical behaviour and breakdown in plasma deposited cubic BN layers journal April 1994
Electrical properties and thermal stability of ion beam deposited BN thin films journal July 1997
The effect of humidity on the friction and life of unbonded molybdenum disulphide films journal January 1969
Multilayer Two-Dimensional Water Structure Confined in MoS 2 journal July 2017
Flow of quasi-two dimensional water in graphene channels journal February 2018
The interfacial dynamics of water sandwiched between graphene sheets are governed by the slit width journal March 2013
Structures and thermodynamics of water encapsulated by graphene journal June 2017
Characteristics and effects of diffused water between graphene and a SiO2 substrate journal September 2012
Comparison between microscopic structures of surficial water on hexagonal boron nitride and graphene journal October 2019
Molecular dynamics simulations of single-layer molybdenum disulphide (MoS 2 ): Stillinger-Weber parametrization, mechanical properties, and thermal conductivity journal August 2013
Molecular dynamics simulations of mechanical properties of monolayer MoS2 journal April 2015
Wettability of nanostructured hexagonal boron nitride surfaces: molecular dynamics insights on the effect of wetting anisotropy journal January 2020
Wetting transition of water on graphite and boron-nitride surfaces: A molecular dynamics study journal March 2011
Wettability of Graphene journal March 2013
Development of non-bonded interaction parameters between graphene and water using particle swarm optimization: Development of Non-Bonded Interaction Parameters journal December 2017
Development of non-bonded interaction parameters between hexagonal boron-nitride and water journal April 2019
Ab initio and classical molecular dynamics studies of the structural and dynamical behavior of water near a hydrophobic graphene sheet journal May 2013
Structure of water adsorbed on a single graphene sheet journal August 2008
A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons journal January 2002
Parametrization of Stillinger–Weber potential based on valence force field model: application to single-layer MoS 2 and black phosphorus journal July 2015
A force-matching Stillinger-Weber potential for MoS 2 : Parameterization and Fisher information theory based sensitivity analysis journal December 2017
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations journal December 1992
PACKMOL: A package for building initial configurations for molecular dynamics simulations journal October 2009
An accurate and simple quantum model for liquid water journal November 2006
Flexible simple point-charge water model with improved liquid-state properties journal January 2006
Determination of Accurate Interaction Parameters between the Molybdenum Disulfide and Water to Investigate Their Interfacial Properties journal January 2022
Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
A unified formulation of the constant temperature molecular dynamics methods journal July 1984
Canonical dynamics: Equilibrium phase-space distributions journal March 1985
Computer Simulation Using Particles book January 1988
Effect of material flexibility on the thermodynamics and kinetics of hydrophobically induced evaporation of water journal March 2017
Evaporation rate of water in hydrophobic confinement journal March 2012
Wetting of Mono and Few-Layered WS 2 and MoS 2 Films Supported on Si/SiO 2 Substrates journal February 2015
Understanding the Intrinsic Water Wettability of Molybdenum Disulfide (MoS 2 ) journal July 2015
Modelling drug adsorption in metal–organic frameworks: the role of solvent journal January 2021
In silico prediction of protein flexibility with local structure approach journal October 2019
Local ordering and interfacial structure between spinel crystal and aluminosilicate glasses from molecular dynamics simulations journal August 2018
Molecular dynamics simulations and experimental studies reveal differential permeability of withaferin-A and withanone across the model cell membrane journal January 2021
Computer Simulation of Liquids book June 2017
Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD journal January 2014
Water Confined in Nanotubes and between Graphene Sheets:  A First Principle Study journal January 2008
Simulations of structural and dynamic anisotropy in nano-confined water between parallel graphite plates journal November 2012
A new order parameter for tetrahedral configurations journal February 1998
Water’s Structure around Hydrophobic Solutes and the Iceberg Model journal February 2013
Dual Function of the Hydration Layer around an Antifreeze Protein Revealed by Atomistic Molecular Dynamics Simulations journal October 2008
Hydration Behavior at the Ice-Binding Surface of the Tenebrio molitor Antifreeze Protein journal April 2014
A computational study of hydration, solution structure, and dynamics in dilute carbohydrate solutions journal May 2005
Effect of Temperature on the Structure and Phase Behavior of Water Confined by Hydrophobic, Hydrophilic, and Heterogeneous Surfaces journal October 2009
Local Order, Energy, and Mobility of Water Molecules in the Hydration Shell of Small Peptides journal October 2009
Structural and dynamical aspects of water in contact with a hydrophobic surface journal May 2010
Computational study of structural and dynamical properties of formamide-water mixtures journal November 2006
Molecular Dynamics Simulation of Aqueous Urea Solution: Is Urea a Structure Breaker? journal September 2014
Characterization of the Local Structure in Liquid Water by Various Order Parameters journal June 2015
Characterization of water structure in carbon nanotubes by various order parameters journal October 2020
Analysis of the network topology in liquid water and hydrogen sulphide by computer simulation journal April 1992
Temperature Dependence of Hydrophobic Hydration Dynamics: From Retardation to Acceleration journal January 2014
Voronoi Tessellation Analysis of Clathrate Hydrates journal September 2012
Communication: On the origin of the non-Arrhenius behavior in water reorientation dynamics journal July 2012
Structural and thermodynamic properties of different phases of supercooled liquid water journal June 2008
Orientational Relaxation Dynamics of Liquid Water Studied by Molecular Dynamics Simulation journal April 1999
Voronoi polyhedra analysis of the local structure of water from ambient to supercritical conditions journal October 1999
Network defects and molecular mobility in liquid water journal March 1992
Effects of interfaces on structure and dynamics of water droplets on a graphene surface: A molecular dynamics study journal April 2021
Enhancing the Dynamics of Water Confined between Graphene Oxide Surfaces with Janus Interfaces: A Molecular Dynamics Study journal March 2019
Abnormal in-plane permittivity and ferroelectricity of confined water: From sub-nanometer channels to bulk journal March 2021
A molecular dynamics study of the interaction of water with the external surface of silicalite-1 journal January 2017
Quantitative Assessment of Thermodynamic Theory in Elucidating the Behavior of Water under Hydrophobic Confinement journal November 2018
Free Energy Barriers to Evaporation of Water in Hydrophobic Confinement journal October 2012