Zhaoxiang Shen
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View article: Machine learning surrogate models of many-body dispersion interactions in polymer melts
Machine learning surrogate models of many-body dispersion interactions in polymer melts Open
Accurate prediction of many-body dispersion (MBD) interactions is essential for understanding the van der Waals forces that govern the behavior of many complex molecular systems. However, the high computational cost of MBD calculations lim…
View article: Quantum-informed simulations for mechanics of materials: DFTB+MBD framework
Quantum-informed simulations for mechanics of materials: DFTB+MBD framework Open
View article: Quantum-informed simulations for mechanics of materials: DFTB+MBD framework
Quantum-informed simulations for mechanics of materials: DFTB+MBD framework Open
The macroscopic behaviors of materials are determined by interactions that occur at multiple lengths and time scales. Depending on the application, describing, predicting, and understanding these behaviors require models that rely on insig…
View article: Atomistically-informed continuum modeling and isogeometric analysis of 2D materials over holey substrates
Atomistically-informed continuum modeling and isogeometric analysis of 2D materials over holey substrates Open
View article: Efficient optimization-based quadrature for variational discretization of nonlocal problems
Efficient optimization-based quadrature for variational discretization of nonlocal problems Open
View article: Atomistically-informed continuum modeling and isogeometric analysis of 2D materials over holey substrates
Atomistically-informed continuum modeling and isogeometric analysis of 2D materials over holey substrates Open
This work develops, discretizes, and validates a continuum model of a molybdenum disulfide (MoS$_2$) monolayer interacting with a periodic holey silicon nitride substrate via van der Waals (vdW) forces. The MoS$_2$ layer is modeled as a ge…
View article: Efficient optimization-based quadrature for variational discretization\n of nonlocal problems
Efficient optimization-based quadrature for variational discretization\n of nonlocal problems Open
Casting nonlocal problems in variational form and discretizing them with the\nfinite element (FE) method facilitates the use of nonlocal vector calculus to\nprove well-posedeness, convergence, and stability of such schemes. Employing an\nF…