Timoshenko Bending and Eshelby Twisting Predicted in Molecular Nanocrystals

QR Code

Timoshenko Bending and Eshelby Twisting Predicted in Molecular Nanocrystals

Well-formed crystals are polyhedral with flat facets and sharp edges. Nevertheless, a remarkable number of molecular crystals can bend and twist during growth. Many others can be distorted by applying external forces or creating heterogeneities by temperature gradient or photochemical reaction. As p...

Full description

Bibliographic Details
Main Authors:	Li, C., Shtukenberg, A., Carter, Damien, Cui, X., Olson, I., Rohl, Andrew, Gale, Julian, Raiteri, Paolo, Kahr, B.
Format:	Journal Article
Published:	American Chemical Society 2018
Online Access:	http://purl.org/au-research/grants/arc/DP140101776 http://hdl.handle.net/20.500.11937/73483

Similar Items

Twisted Aspirin Crystals
by: Cui, X., et al.
Published: (2013)

Structure, Energetics, and Dynamics of Screw Dislocations in Even n-Alkane Crystals
by: Olson, I., et al.
Published: (2016)

Controlling Mesoscale Crystal Helicity with Additives, Again
by: Kahr, B., et al.
Published: (2011)

Input and selected output files for simulations of sunset yellow dimers
by: Carter, Damien, et al.
Published: (2014)

Why Are Some Crystals Straight?
by: Li, C., et al.
Published: (2020)

Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP)
by: Carter, Damien, et al.
Published: (2006)

Computational methodology for chirality determination in the Soai reaction by crystals: γ-glycine
by: Carter, Damien, et al.
Published: (2012)

Ab Initio Molecular Dynamics Simulations of (101) Surfaces of Potassium Dihydrogenphosphate
by: Carter, Damien, et al.
Published: (2011)

Calculated structures and energies of molecular crystals using dispersion corrected density functionals
by: Carter, Damien, et al.
Published: (2014)

Can Point Defects in Surfaces in Solution be Atomically Resolved by Atomic Force Microscopy?
by: Reischl, Bernhard, et al.
Published: (2016)

Atomistic Simulation of Atomic Force Microscopy Imaging of Hydration Layers on Calcite, Dolomite, and Magnesite Surfaces
by: Reischl, Bernhard, et al.
Published: (2019)

Benchmarking Calculated Lattice Parameters and Energies of Molecular Crystals Using van der Waals Density Functionals
by: Carter, Damien, et al.
Published: (2014)

Stabilization of exact nonlinear Timoshenko beams in space by boundary feedback
by: Do, Khac Duc
Published: (2018)

Stochastic boundary control design for Timoshenko beams with large motions
by: Do, Khac Duc
Published: (2017)

Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation
by: Raiteri, Paolo, et al.
Published: (2015)

Structural Correspondence of Solution, Liquid Crystal, and Crystalline Phases of the Chromonic Mesogen Sunset Yellow
by: Xiao, W., et al.
Published: (2014)

Molecular dynamics simulations of liquid-liquid interfaces in an electric field: The water-1,2-dichloroethane interface
by: Raiteri, Paolo, et al.
Published: (2020)

Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics
by: Raiteri, Paolo, et al.
Published: (2020)

Is the calcite–water interface understood?: Direct comparisons of molecular dynamics simulations with specular x-ray reflectivity data
by: Fenter, P., et al.
Published: (2012)

Water Is the Key to Nonclassical Nucleation of Amorphous Calcium Carbonate
by: Raiteri, Paolo, et al.
Published: (2010)

Enantioselective binding of additives to chiral crystals
by: Carter, D., et al.
Published: (2012)

Dislocation-Actuated Growth and Inhibition of Hexagonal L-Cystine Crystallization at the Molecular Level
by: Shtukenberg, A., et al.
Published: (2015)

Amino acid inspired microscale organization of metallic nanocrystals
by: Sailaja, G., et al.
Published: (2014)

SIESTA input and output files for calculations on the S22 data set
by: Carter, Damien, et al.
Published: (2011)

van der Waals corrected density functional calculations of the adsorption of benzene on the Cu (111) surface
by: Carter, Damien, et al.
Published: (2014)

Noncovalent Interactions in SIESTA Using the vdW-DF Functional: S22 Benchmark and Macrocyclic Structures
by: Carter, Damien, et al.
Published: (2012)

Input and selected output files for simulations of benzene adsorbed on the Cu (111) surface
by: Carter, Damien, et al.
Published: (2014)

Noncommutative principal bundles through twist deformation
by: Aschieri, Paolo, et al.
Published: (2016)

General exact analytical expressions for rotation and displacement of a Timoshenko beam under variable loads with validation
by: Hafeezullah Channa,, et al.
Published: (2024)

Resorcinol Crystallization from the Melt: A New Ambient Phase and New "Riddles".
by: Zhu, Q., et al.
Published: (2016)

Wetting Properties of the CO2-Water-Calcite System via Molecular Simulations: Shape and Size Effects
by: Silvestri, Alessandro, et al.
Published: (2019)

Ab Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate
by: Demichelis, Raffaella, et al.
Published: (2016)

Computational Insights into Mg2+ Dehydration in the Presence of Carbonate
by: Aufort, Julie, et al.
Published: (2022)

Computational Insight into Calcium-Sulfate Ion Pair Formation
by: Byrne, E., et al.
Published: (2017)

Obtaining Consistent Free Energies for Ion Binding at Surfaces from Solution: Pathways versus Alchemy for Determining Kink Site Stability
by: Silvestri, A., et al.
Published: (2022)

Accurate Rates of the Complex Mechanisms for Growth and Dissolution of Minerals Using a Combination of Rare-Event Theories
by: Stack, A., et al.
Published: (2012)

Virtual Probes of Mineral–Water Interfaces: The More Flops, the Better!
by: Stack, A., et al.
Published: (2013)

Structure of hydrated calcium carbonates: A first-principles study
by: Demichelis, Raffaella, et al.
Published: (2013)

Reactive force field simulation of proton diffusion in BaZrO3 using an empirical valence bond approach
by: Raiteri, Paolo, et al.
Published: (2011)

Development of accurate force fields for the simulation of biomineralisation
by: Raiteri, Paolo, et al.
Published: (2013)

Cannot write session to /tmp/vufind_sessions/sess_ee8k46qmt9etcsi02cs213fm5m