Effects of Moisture on the Mechanical Properties of Microcrystalline Cellulose and the Mobility of the Water Molecules as Studied by the Hybrid Molecular Mechanics-Molecular Dynamics Simulation Method

A continuum-based structural modeling approach for cellulose nanocrystals (CNCs)

(2018) Mehdi Shishehbor et al.   JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS

Temperature and configurational effects on the Young’s modulus of poly (methyl methacrylate): a molecular dynamics study comparing the DREIDING, AMBER and OPLS force fields

(2018) Iwan H. Sahputra et al.   MOLECULAR SIMULATION

Temperature dependence of the Young’s modulus of polymers calculated using a hybrid molecular mechanics–molecular dynamics method

(2018) Iwan H Sahputra et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Temperature dependence of the hydrogen bond network in trimethylamine N-oxide and guanidine hydrochloride–water solutions

(2017) Felix Lehmkühler et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Water in cellulose: evidence and identification of immobile and mobile adsorbed phases by 2H MAS NMR

(2017) E. L. Lindh et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dynamics of water bound to crystalline cellulose

(2017) Hugh O’Neill et al.   Scientific Reports

Bound and free water distribution in wood during water uptake and drying as measured by 1D magnetic resonance imaging

(2016) Özlem Gezici-Koç et al.   CELLULOSE

Polymer Free Volume and Its Connection to the Glass Transition

(2016) Ronald P. White et al.   MACROMOLECULES

Evaluation of reactive force fields for prediction of the thermo-mechanical properties of cellulose I β

(2015) Fernando L. Dri et al.   COMPUTATIONAL MATERIALS SCIENCE

Bound water: its definition, estimation and characteristics

(2011) Matthew Caurie   INTERNATIONAL JOURNAL OF FOOD SCIENCE AND TECHNOLOGY

Molecular Dynamics Study of Effects of Temperature and Concentration on Hydrogen-Bond Abilities of Ethylene Glycol and Glycerol: Implications for Cryopreservation

(2011) Lindong Weng et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Uncertainty quantification in nanomechanical measurements using the atomic force microscope

(2011) Ryan Wagner et al.   NANOTECHNOLOGY

Comparison of measurement techniques for the identification of bound water restrained by polymers

(2011) Tatsuko Hatakeyama et al.   THERMOCHIMICA ACTA

A reactive molecular dynamics simulation of the silica-water interface

(2010) Joseph C. Fogarty et al.   JOURNAL OF CHEMICAL PHYSICS

Development of a ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization

(2010) Obaidur Rahaman et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Atomic Force Microscopy Characterization of Cellulose Nanocrystals

(2010) Roya R. Lahiji et al.   LANGMUIR

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool

(2009) Alexander Stukowski   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Fluctuation theorem in a quantum-dot Aharonov-Bohm interferometer

(2009) Yasuhiro Utsumi et al.   PHYSICAL REVIEW B

Wetting the (110) and (100) Surfaces of Iβ Cellulose Studied by Molecular Dynamics

(2008) Karim Mazeau et al.   BIOMACROMOLECULES

Anisotropic Elastic Properties of Cellulose Measured Using Inelastic X-ray Scattering

(2008) Imke Diddens et al.   MACROMOLECULES