Matches in SemOpenAlex for { <https://semopenalex.org/work/W3089495569> ?p ?o ?g. }
- W3089495569 endingPage "117161" @default.
- W3089495569 startingPage "117161" @default.
- W3089495569 abstract "Dynamics and thermophysical properties of amorphous starch were explored using molecular dynamics (MD) simulations. Using the OPLS3e force field, simulations of short amylose chains in water were performed to determine force field accuracy. Using well-tempered metadynamics, a free energy map of the two glycosidic angles of an amylose molecule was constructed and compared with other modern force fields. Good agreement of torsional sampling for both solvated and amorphous amylose starch models was observed. Using combined grand canonical Monte Carlo (GCMC)/MD simulations, a moisture sorption isotherm curve is predicted along with temperature dependence. Concentration-dependent activation energies for water transport agree quantitatively with previous experiments. Finally, the plasticization effect of moisture content on amorphous starch was investigated. Predicted glass transition temperature (Tg) depression as a function of moisture content is in line with experimental trends. Further, our calculations provide a value for the dry Tg for amorphous starch, a value which no experimental value is available." @default.
- W3089495569 created "2020-10-08" @default.
- W3089495569 creator A5000577448 @default.
- W3089495569 creator A5016283052 @default.
- W3089495569 creator A5028715535 @default.
- W3089495569 creator A5034674167 @default.
- W3089495569 creator A5056976701 @default.
- W3089495569 creator A5071631840 @default.
- W3089495569 creator A5076079721 @default.
- W3089495569 date "2021-01-01" @default.
- W3089495569 modified "2023-10-16" @default.
- W3089495569 title "Characterizing moisture uptake and plasticization effects of water on amorphous amylose starch models using molecular dynamics methods" @default.
- W3089495569 cites W1535169733 @default.
- W3089495569 cites W1597962853 @default.
- W3089495569 cites W1921100476 @default.
- W3089495569 cites W1963528921 @default.
- W3089495569 cites W1967140638 @default.
- W3089495569 cites W1971873059 @default.
- W3089495569 cites W1978349383 @default.
- W3089495569 cites W1980794168 @default.
- W3089495569 cites W1982589276 @default.
- W3089495569 cites W1995092595 @default.
- W3089495569 cites W1997207328 @default.
- W3089495569 cites W2002134040 @default.
- W3089495569 cites W2005746791 @default.
- W3089495569 cites W2006525373 @default.
- W3089495569 cites W2010651015 @default.
- W3089495569 cites W2013739113 @default.
- W3089495569 cites W2018049567 @default.
- W3089495569 cites W2028877901 @default.
- W3089495569 cites W2034121046 @default.
- W3089495569 cites W2036376395 @default.
- W3089495569 cites W2037480201 @default.
- W3089495569 cites W2038781049 @default.
- W3089495569 cites W2039007014 @default.
- W3089495569 cites W2039169022 @default.
- W3089495569 cites W2041573362 @default.
- W3089495569 cites W2042003656 @default.
- W3089495569 cites W2047201454 @default.
- W3089495569 cites W2051367232 @default.
- W3089495569 cites W2055866301 @default.
- W3089495569 cites W2057818203 @default.
- W3089495569 cites W2064993255 @default.
- W3089495569 cites W2067175628 @default.
- W3089495569 cites W2079312780 @default.
- W3089495569 cites W2083022679 @default.
- W3089495569 cites W2088509780 @default.
- W3089495569 cites W2100588380 @default.
- W3089495569 cites W2118120345 @default.
- W3089495569 cites W2138429893 @default.
- W3089495569 cites W2156370397 @default.
- W3089495569 cites W2158192206 @default.
- W3089495569 cites W2158904737 @default.
- W3089495569 cites W2177608449 @default.
- W3089495569 cites W2196076454 @default.
- W3089495569 cites W2272736001 @default.
- W3089495569 cites W2277171117 @default.
- W3089495569 cites W2314550742 @default.
- W3089495569 cites W2488817290 @default.
- W3089495569 cites W2523650738 @default.
- W3089495569 cites W2573266977 @default.
- W3089495569 cites W2589722351 @default.
- W3089495569 cites W2605919772 @default.
- W3089495569 cites W2618545251 @default.
- W3089495569 cites W2749229660 @default.
- W3089495569 cites W2750226671 @default.
- W3089495569 cites W2796318934 @default.
- W3089495569 cites W2797207478 @default.
- W3089495569 cites W2799322426 @default.
- W3089495569 cites W2802422854 @default.
- W3089495569 cites W2806220213 @default.
- W3089495569 cites W2848557372 @default.
- W3089495569 cites W2912818999 @default.
- W3089495569 cites W2916084513 @default.
- W3089495569 cites W2950025265 @default.
- W3089495569 cites W2976849540 @default.
- W3089495569 cites W2997518334 @default.
- W3089495569 cites W3010340553 @default.
- W3089495569 doi "https://doi.org/10.1016/j.carbpol.2020.117161" @default.
- W3089495569 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33183612" @default.
- W3089495569 hasPublicationYear "2021" @default.
- W3089495569 type Work @default.
- W3089495569 sameAs 3089495569 @default.
- W3089495569 citedByCount "7" @default.
- W3089495569 countsByYear W30894955692021 @default.
- W3089495569 countsByYear W30894955692022 @default.
- W3089495569 countsByYear W30894955692023 @default.
- W3089495569 crossrefType "journal-article" @default.
- W3089495569 hasAuthorship W3089495569A5000577448 @default.
- W3089495569 hasAuthorship W3089495569A5016283052 @default.
- W3089495569 hasAuthorship W3089495569A5028715535 @default.
- W3089495569 hasAuthorship W3089495569A5034674167 @default.
- W3089495569 hasAuthorship W3089495569A5056976701 @default.
- W3089495569 hasAuthorship W3089495569A5071631840 @default.
- W3089495569 hasAuthorship W3089495569A5076079721 @default.
- W3089495569 hasBestOaLocation W30894955691 @default.
- W3089495569 hasConcept C10803110 @default.
- W3089495569 hasConcept C121332964 @default.