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

Sahputra, Iwan Halim; Alexiadis, Alessio; Adams, M.J.

doi:10.1002/polb.24801

Cited by 40 publications

(28 citation statements)

References 77 publications

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“…Therefore, agglomerates with dimensions exceeding 1 and even 2 mm were noted, which can be seen in Figure 2 showing the appearance of BSG. The agglomeration can be attributed to the intensification in hydrogen bonding between BSG particles [ 58 ]. No such effects were noted for higher temperatures, and the content of particles bigger than 1 mm was significantly lower, because of the moisture evaporation during processing, which limited the particle agglomeration [ 59 ].…”

Section: Resultsmentioning

confidence: 99%

Insights into the Thermo-Mechanical Treatment of Brewers’ Spent Grain as a Potential Filler for Polymer Composites

et al. 2021

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This paper investigated the impact of twin-screw extrusion parameters on the properties of brewers’ spent grain. The chemical structure, antioxidant activity, particle size, and color properties, as well as the emission of volatile organic compounds during extrusion, were investigated. The main compounds detected in the air during modifications were terpenes and terpenoids, such as α-pinene, camphene, 3-carene, limonene, or terpinene. They could be considered as a potential threat to human health and the environment. Changes in the chemical structure, antioxidant activity, and color of materials after modification indicated the Maillard reactions during extrusion, which resulted in the generation of melanoidins, especially at higher temperatures. This should be considered an exciting feature of this treatment method because modified brewers’ spent grain may improve the thermooxidative stability of polymer materials. Moreover, the impact of the brewers’ spent grain particle size on color and browning index used to determine the melanoidins content was investigated. The presented results show that proper adjustment of extrusion parameters enables the preparation of brewers’ spent grain with the desired appearance and chemical properties, which could maximize the efficiency of the modification process.

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Section: Resultsmentioning

confidence: 99%

Insights into the Thermo-Mechanical Treatment of Brewers’ Spent Grain as a Potential Filler for Polymer Composites

et al. 2021

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“…As cations are typically more solvated due to higher charge density, the stronger swelling in water allows cations to be more mobile in the case of aqueous solution. In PC, the limited flexibility of cellulose fibers together with low swelling [ 38 ] limit cation transport. The correlation between charge density and stress and strain are shown in Figure 4 c,d.…”

Section: Resultsmentioning

confidence: 99%

Cellulose-Multiwall Carbon Nanotube Fiber Actuator Behavior in Aqueous and Organic Electrolyte

2020

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As both consumers and producers are shifting from fossil-derived materials to other, more sustainable approaches, there is a growing interest in bio-origin and biodegradable polymers. In search of bio-degradable electro-mechanically active materials, cellulose-multi wall carbon nanotube (Cell-CNT) composites are a focus for the development of actuators and sensors. In the current study, our aim was to fabricate Cell-CNT composite fibers and study their electro-mechanical response as linear actuators in aqueous and propylene carbonate-based electrolyte solutions. While the response was (expectedly) strongly solvent dependent, the different solvents also revealed unexpected phenomena. Cell-CNT fibers in propylene carbonate revealed a strong back-relaxation process at low frequencies, and also a frequency dependent response direction change (change of actuation direction). Cell-CNT fibers operated in aqueous electrolyte showed response typical to electrochemical capacitors including expansion at discharging with controllable actuation dependence on charge density. While the response was similarly stable in both electrolyte solution systems, the aqueous electrolytes were clearly favorable for Cell-CNT with 3.4 times higher conductivities, 4.3 times higher charge densities and 11 times higher strain.

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“…Such a large number of computational methods within the same simulator allows researchers to easily combine them for the simulation of complex phenomena. In particular, our research group has used during the years LAMMPS in a variety of settings that go from classic Molecular Dynamics [12][13][14][15][16], to Discrete Multiphysics simulations of cardiovascular flows [17][18][19][20], Modelling drug adsorption in human organs [21][22][23][24], Cavitation [25][26][27], multiphase flow containing cells or capsules [28][29][30][31], solidification/dissolution [32][33][34], material properties [35,36] and even epidemiology [37] and coupling particles methods with Artificial Intelligence [38][39][40]. An example of a Discrete Multiphysics simulation run with the basic LAMMPS's code is shown in Appendix A.…”

Section: Introductionmentioning

confidence: 99%

How to Modify LAMMPS: From the Prospective of a Particle Method Researcher

et al. 2021

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LAMMPS is a powerful simulator originally developed for molecular dynamics that, today, also accounts for other particle-based algorithms such as DEM, SPH, or Peridynamics. The versatility of this software is further enhanced by the fact that it is open-source and modifiable by users. This property suits particularly well Discrete Multiphysics and hybrid models that combine multiple particle methods in the same simulation. Modifying LAMMPS can be challenging for researchers with little coding experience. The available material explaining how to modify LAMMPS is either too basic or too advanced for the average researcher. In this work, we provide several examples, with increasing level of complexity, suitable for researchers and practitioners in physics and engineering, who are familiar with coding without been experts. For each feature, step by step instructions for implementing them in LAMMPS are shown to allow researchers to easily follow the procedure and compile a new version of the code. The aim is to fill a gap in the literature with particular reference to the scientific community that uses particle methods for (discrete) multiphysics.

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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

Cited by 40 publications

References 77 publications

Insights into the Thermo-Mechanical Treatment of Brewers’ Spent Grain as a Potential Filler for Polymer Composites

Insights into the Thermo-Mechanical Treatment of Brewers’ Spent Grain as a Potential Filler for Polymer Composites

Cellulose-Multiwall Carbon Nanotube Fiber Actuator Behavior in Aqueous and Organic Electrolyte

How to Modify LAMMPS: From the Prospective of a Particle Method Researcher

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