SEARCH · Engineering Papers

Results for “SmPu”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

2 records

All sources NASA NTRS DOE OSTI

DOE OSTI2020

Materials Data on SmPu by Materials Project

PuSm crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Pu is bonded to six equivalent Pu and six equivalent Sm atoms to form PuSm6Pu6 cuboctahedra that share corners with eighteen equivalent PuSm6Pu6 cuboctahedra, edges with six equivalent PuSm6Pu6 cuboctahedra, edges with twelve equivalent SmSm6Pu6 cuboctahedra, faces with eight equivalent PuSm6Pu6 cuboctahedra, and faces with twelve equivalent SmSm6Pu6 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.57–3.63 Å. There are four shorter (3.61 Å) and two longer (3.63 Å) Pu–Sm bond lengths. Sm is bonded to six equivalent Pu and six equivalent Sm atoms to form SmSm6Pu6 cuboctahedra that share corners with eighteen equivalent SmSm6Pu6 cuboctahedra, edges with six equivalent SmSm6Pu6 cuboctahedra, edges with twelve equivalent PuSm6Pu6 cuboctahedra, faces with eight equivalent SmSm6Pu6 cuboctahedra, and faces with twelve equivalent PuSm6Pu6 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.57–3.63 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2023

ReaxFF reactive force field model enables accurate prediction of physiochemical and mechanical properties of crystalline and amorphous shape‐memory polyurethane

Abstract We investigate reactive force field (ReaxFF) prediction of physiochemical and mechanical properties, and stimuli response behavior of a shape‐memory polyurethane (SMPU) rigid segment. We used SMPUs as a platform to link the rigid/hard segment domain crystallinity with properties that can also be experimentally measured. Specifically, we developed models for crystalline and amorphous forms of a common rigid segment of SMPUs, for example, 4,4′‐diphenylmethane diisocyanate (MDI) with n‐butanediol (BDO), denoted as MDI‐BDO. ReaxFF molecular dynamics simulations with equilibrium dynamics are performed by controlling mass, temperature, and pressure or volume to predict the structural and physiochemical properties of crystalline and amorphous rigid segments of SMPU systems, followed by simulating their XRD and FTIR patterns, respectively. Non‐equilibrium ReaxFF simulations are implemented by using uniaxial box deformation technique to study response‐behavior of crystalline SMPU under tensile loading and during stress‐relaxation. The model and simulation scheme presented in this study demonstrates a robust theoretical pathway toward application‐dictated, on‐demand design of high‐performance SMPUs in applications such as soft robotics.

Afroz, Mohammad M.↗