Atomistic molecular dynamics study to investigate thermal response of cellulose nanofibrils using GROMACS

2018 ◽  
Author(s):  
Jaehwan Kim ◽  
Md Imrul Reza Shishir ◽  
Ruth Mwongeli Muthoka ◽  
Hyun Chan Kim ◽  
Jung Woong Kim
Keyword(s):  
Molecular Dynamics ◽  
Cellulose Nanofibrils ◽  
Thermal Response

Mechanical properties of cellulose nanofibrils determined through atomistic molecular dynamics simulations

2012 ◽  
Vol 27 (2) ◽  
pp. 282-286 ◽  
Author(s):  
Jukka Ketoja ◽  
Sami Paavilainen ◽  
James Liam McWhirter ◽  
Tomasz Róg ◽  
Juha Järvinen ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Elastic Modulus ◽  
Molecular Dynamics Simulations ◽  
Elastic Constants ◽  
Cellulose Nanofibrils ◽  
Amorphous Cellulose ◽  
Cross Sectional ◽  
Elementary Fibrils ◽  
Dynamics Simulations

Abstract We have carried out atomistic molecular dynamics simulations to study the mechanical properties of cellulose nanofibrils in water and ethanol. The studied elementary fibrils consisted of regions having 34 or 36 cellulose chains whose cross-sectional diameter across the fibril was roughly 3.4 nm. The models used in simulations included both crystalline and non-crystalline regions, where the latter were designed to describe the essentials parts of amorphous cellulose nanofibrils. We examined different numbers of connecting chains between the crystallites, and found out that the elastic constants, inelastic deformations, and strength of the fibril depend on this number. For example, the elastic modulus for the whole fibril can be estimated to increase by 4 GPa for each additional connecting chain.

Thermal Response in Crystalline Iβ Cellulose:  A Molecular Dynamics Study

2007 ◽  
Vol 111 (30) ◽  
pp. 9138-9145 ◽  
Author(s):  
Malin Bergenstråhle ◽  
Lars A. Berglund ◽  
Karim Mazeau
Keyword(s):  
Molecular Dynamics ◽  
Thermal Response

scholarly journals Molecular dynamics study on the dimensionality dependence of heat conduction of cellulose nanofibrils

2020 ◽  
Vol 2020 (0) ◽  
pp. 0069
Author(s):  
Makito Furuta ◽  
Kento Adachi ◽  
Kazuho Daicho ◽  
Tsuguyuki Saito ◽  
Takashi Kodama ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Heat Conduction ◽  
Cellulose Nanofibrils

A molecular dynamics study of the thermal response of crystalline cellulose Iβ

Cellulose ◽  
2011 ◽  
Vol 18 (2) ◽  
pp. 207-221 ◽  
Author(s):  
Qiong Zhang ◽  
Vincent Bulone ◽  
Hans Ågren ◽  
Yaoquan Tu
Keyword(s):  
Molecular Dynamics ◽  
Thermal Response ◽  
Crystalline Cellulose ◽  
Cellulose Iβ

scholarly journals Colossal barocaloric effects in the complex hydride Li$$_{2}$$B$$_{12}$$H$$_{12}$$

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Kartik Sau ◽  
Tamio Ikeshoji ◽  
Shigeyuki Takagi ◽  
Shin-ichi Orimo ◽  
Daniel Errandonea ◽  
...  
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Electronic Device ◽  
Thermal Response ◽  
Reorientational Motion ◽  
Promising Alternative ◽  
Temperature Changes ◽  
Energy Material ◽  
Dynamics Simulations ◽  
Solid State Cooling

AbstractTraditional refrigeration technologies based on compression cycles of greenhouse gases pose serious threats to the environment and cannot be downscaled to electronic device dimensions. Solid-state cooling exploits the thermal response of caloric materials to changes in the applied external fields (i.e., magnetic, electric and/or mechanical stress) and represents a promising alternative to current refrigeration methods. However, most of the caloric materials known to date present relatively small adiabatic temperature changes ($$|\Delta T| \sim 1$$ | Δ T | ∼ 1 to 10 K) and/or limiting irreversibility issues resulting from significant phase-transition hysteresis. Here, we predict by using molecular dynamics simulations the existence of colossal barocaloric effects induced by pressure (isothermal entropy changes of $$|\Delta S| \sim 100$$ | Δ S | ∼ 100  J K$$^{-1}$$ - 1 kg$$^{-1}$$ - 1 ) in the energy material Li$$_{2}$$ 2 B$$_{12}$$ 12 H$$_{12}$$ 12 . Specifically, we estimate $$|\Delta S| = 367$$ | Δ S | = 367  J K$$^{-1}$$ - 1 kg$$^{-1}$$ - 1 and $$|\Delta T| = 43$$ | Δ T | = 43  K for a small pressure shift of P = 0.1 GPa at $$T = 480$$ T = 480  K. The disclosed colossal barocaloric effects are originated by a fairly reversible order–disorder phase transformation involving coexistence of Li$$^{+}$$ + diffusion and (BH)$$_{12}^{-2}$$ 12 - 2 reorientational motion at high temperatures.

Atomistic molecular dynamics simulations on the interaction of TEMPO-oxidized cellulose nanofibrils in water

Cellulose ◽  
2016 ◽  
Vol 23 (6) ◽  
pp. 3449-3462 ◽  
Author(s):  
Antti Paajanen ◽  
Yogesh Sonavane ◽  
Dominika Ignasiak ◽  
Jukka A. Ketoja ◽  
Thaddeus Maloney ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Cellulose Nanofibrils ◽  
Oxidized Cellulose ◽  
Dynamics Simulations
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