Validating empirical force fields for molecular-level simulation of cellulose dissolution

Bazooyar, Faranak; Momany, Frank A.; Bolton, Kim

doi:10.1016/j.comptc.2012.01.020

Cited by 26 publications

(7 citation statements)

References 42 publications

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“…2.6 44 ) was chosen as a proper force field for atomistic simulations of carbohydrate. This force field is one of the first ab-initio based force field that can capture the structural, thermal and mechanical properties of vast range of molecules and atoms including cellulose 45 46 47 48 . In COMPASS, the non-bonded energies include van der Waals and electrostatic energies, with hydrogen bonds being a natural consequence of electrostatic energies.…”

Section: Methodsmentioning

confidence: 99%

Molecular Origin of Strength and Stiffness in Bamboo Fibrils

Youssefian

Rahbar

2015

Sci Rep

212

107

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Bamboo, a fast-growing grass, has a higher strength-to-weight ratio than steel and concrete. The unique properties of bamboo come from the natural composite structure of fibers that consists mainly of cellulose microfibrils in a matrix of intertwined hemicellulose and lignin called lignin-carbohydrate complex (LCC). Here, we have used atomistic simulations to study the mechanical properties of and adhesive interactions between the materials in bamboo fibers. With this aim, we have developed molecular models of lignin, hemicellulose and LCC structures to study the elastic moduli and the adhesion energies between these materials and cellulose microfibril faces. Good agreement was observed between the simulation results and experimental data. It was also shown that the hemicellulose model has stronger mechanical properties than lignin while lignin exhibits greater tendency to adhere to cellulose microfibrils. The study suggests that the abundance of hydrogen bonds in hemicellulose chains is responsible for improving the mechanical behavior of LCC. The strong van der Waals forces between lignin molecules and cellulose microfibril is responsible for higher adhesion energy between LCC and cellulose microfibrils. We also found out that the amorphous regions of cellulose microfibrils are the weakest interfaces in bamboo fibrils. Hence, they determine the fibril strength.

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Section: Methodsmentioning

confidence: 99%

Molecular Origin of Strength and Stiffness in Bamboo Fibrils

Youssefian

Rahbar

2015

Sci Rep

212

107

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“…Young's Tables 1-4, it can be concluded that the results are close to each other, but they are not the same, since the different force fields analyzer uses different potential energies and atomic behavior. Thus, choosing the appropriate force field for simulation is empirical [43]. By comparing the results of these three force fields for graphene and TiO 2 with the other references in Table 3 it can be concluded that the Dreiding and Universal force fields are more reliable than COMPASS for computing the mechanical properties of the hybrid graphene/titania nanocomposites.…”

Section: Mechanical Properties Of Graphene and Tiomentioning

confidence: 93%

Mechanical properties of hybrid graphene/TiO2 (rutile) nanocomposite: A molecular dynamics simulation

Fereidoon

Aleaghaee

Taraghi

2015

Computational Materials Science

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“…Also, in future work we will consider the effects of functionalizing SWCNTs using e.g., oxygen containing groups, and we have seen that the CFF is preferred to the DFF and UFF when studying structures containing these groups. 31 Hence, the CFF was chosen to study larger systems, and we present some preliminary results for the sake of completeness. Fig.…”

Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

Computational Studies of Poly(vinylidene fluoride)—Single Wall Carbon Nanotube Systems

Bohlén¹,

Satyanarayana²,

Bolton³

2013

Jnl of Comp & Theo Nano

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First principles and molecular mechanics methods have been used to study poly(vinylidene fluoride)-single wall carbon nanotube systems. First principles calculations (Møller-Plesset second order perturbation theory and density functional theory with B3LYP exchange correlation functional with and without dispersion correction) using short poly(vinylidene fluoride) segments and short hydrogen-capped single wall carbon nanotubes show that the polymer segments prefer to have the -rather than the -conformation both in the absence and presence of the single wall carbon nanotube. The lowest energy structure is obtained when the poly(vinylidene fluoride) has an -conformation and is located parallel to the single wall carbon nanotube wall. In contrast to the Dreiding and Universal force fields, the COMPASS force field predicts the structures containing the -conformation of poly(vinylidene fluoride) to be the lowest in energy in agreement with first principles results. The COMPASS force field was consequently used in preliminary studies of a longer poly(vinylidene fluoride) chain and a longer single wall carbon nanotube using molecular dynamics.

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Validating empirical force fields for molecular-level simulation of cellulose dissolution

Cited by 26 publications

References 42 publications

Molecular Origin of Strength and Stiffness in Bamboo Fibrils

Molecular Origin of Strength and Stiffness in Bamboo Fibrils

Mechanical properties of hybrid graphene/TiO2 (rutile) nanocomposite: A molecular dynamics simulation

Computational Studies of Poly(vinylidene fluoride)—Single Wall Carbon Nanotube Systems

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