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Molecular models containing iron atoms as the top nanorod and bottom layer and the polymer/carbon nanotube composite as the core are constructed.
Molecular models containing Fe atoms as the top nanorod and bottom layer and the polymer/carbon nanotube composite as the core are developed to examine the friction coefficient and abrasion rate by sliding the top Fe nanorod on the surface of the polymer matrix subjected to normal loadings.
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All molecular models contain Vrn1, Vrn2 and Vrn3 (often called FT) as the key genes that control the time to anthesis and agree upon the nature of their expression in response to environment.
A three-layer molecular model containing Fe atoms as the top and bottom layers and polymer and carbon nanotube matrix as the core is developed and investigated to provide understandings of the improved tribology properties of the polymer composites by incorporation of carbon nanotubes as reinforcements.
Molecular layer models containing Fe atoms as the top nano-layer are built to study the enhancement of tribological properties of the polymer composites by sliding the top Fe nano-layer on the surface of the polymer matrix.
The resolution level of the model is a trade-off between the benefits and disadvantages of simple models compared to complex models containing a large amount of molecular detail.
Numerical module currently provides a few finite/boundary element solvers of continuum molecular modeling, and contains several common visualization tools for the numerical result such as line and plane interpolations, surface probing, volume rendering and stream rendering.
By performing atomic-detail molecular dynamics simulation of a biomass model containing cellulose, lignin, and cellulases (TrCel7A), we elucidate detailed lignin inhibition mechanisms.
The process involved the design of a virtual library of molecular models of functional monomers containing polymerizable residues and residues able to interact with the template through electrostatic, hydrophobic, Van der Waals forces and dipole dipole interactions.
From these alignments we constructed two molecular models of DdP2XA: one containing the head domain (Fig. 6D), and one model which lacks it (Fig. 6E).
In addition, a molecular model of DdP2XA containing the head domain was a better fit to the single particle structure than a model of DdP2XA which lacked the head domain.
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