Výsledky vyhledávání

Akademický článek

Predicting the diffusion coefficients of rejuvenators into bitumens using molecular dynamics, machine learning, and force field atom types

Autor: Eli I. Assaf, Xueyan Liu, Peng Lin, Shisong Ren, Sandra Erkens

Publikováno v: Materials & Design, Vol 248, Iss , Pp 113502- (2024)

This study explores the use of chemical descriptors derived from force field atom types to predict Fickian diffusion coefficients of rejuvenators in bitumen, utilizing machine learning models trained on data from 240 non-equilibrium molecular dynamic

Externí odkaz: https://doaj.org/article/73ce0711e59c4c8da443f1c440b933c7

Zobrazit plný text záznamu

Akademický článek

Predicting the properties of bitumen using machine learning models trained with force field atom types and molecular dynamics simulations

Autor: Eli I. Assaf, Xueyan Liu, Peng Lin, Shisong Ren, Sandra Erkens

Publikováno v: Materials & Design, Vol 246, Iss , Pp 113327- (2024)

This study enhances the molecular analysis of bitumen by transitioning from traditional chemical descriptors, such as SARA (Saturates, Aromatics, Resins, and Asphaltenes) fractions and elemental compositions, to specific force field atom types in Mol

Externí odkaz: https://doaj.org/article/5b43ce07ec424809a32bbb9a918b7f80

Zobrazit plný text záznamu

Akademický článek

Predicting the diffusion coefficients of rejuvenators into bitumens using molecular dynamics, machine learning, and force field atom types

Autor: Assaf, Eli I., Liu, Xueyan, Lin, Peng, Ren, Shisong, Erkens, Sandra

Publikováno v: In Materials & Design December 2024 248

Zobrazit plný text záznamu

Akademický článek

Predicting the properties of bitumen using machine learning models trained with force field atom types and molecular dynamics simulations

Autor: Assaf, Eli I., Liu, Xueyan, Lin, Peng, Ren, Shisong, Erkens, Sandra

Publikováno v: In Materials & Design October 2024 246

Zobrazit plný text záznamu

Akademický článek

Approaches for identifying and measuring heteroresistance in azole-susceptible Candida isolates

Autor: Cécile Gautier, Eli I. Maciel, Iuliana V. Ene

Publikováno v: Microbiology Spectrum, Vol 12, Iss 4 (2024)

ABSTRACTHeteroresistance to antifungal agents poses a significant challenge in the treatment of fungal infections. Currently, the absence of established methods for detecting and measuring heteroresistance impedes progress in understanding this pheno

Externí odkaz: https://doaj.org/article/941c10dad70d406ea433bd4b553043e7

Zobrazit plný text záznamu

Akademický článek

Introducing a force-matched united atom force field to explore larger spatiotemporal domains in molecular dynamics simulations of bitumen

Autor: Eli I. Assaf, Xueyan Liu, Peng Lin, Sandra Erkens

Publikováno v: Materials & Design, Vol 240, Iss , Pp 112831- (2024)

This paper presents a United Atom (UA) force field for simulating hydrocarbon molecules in bituminous materials, integrating explicit hydrogens into beads with their parent atom. This method simplifies all-atom molecular models, significantly acceler

Externí odkaz: https://doaj.org/article/279f508f4a1c4190b9fae8f2d4aba79c

Zobrazit plný text záznamu

Vyhledávací nástroje:

Upřesnit hledání