41 citations · 69 across the 11 of their papers we have counts for
12 papers
Concentration-Dependent Speciation in ZnCl2 Electrolyte Solutions: Transferability of Machine-Learning Interatomic Potentials and Speciation Sensitivity of EXAFS
Junhan Chen, Luke D. Gibson, Nadia N. Intan +6
Predicting speciation in concentrated electrolytes requires accurate ion interactions and adequate sampling of slowly interconverting coordination environments. We combine Zn K-edg…
FermiLink: A Unified Agent Framework for Multidomain Autonomous Scientific Simulations
Gang Meng, Andres Felipe Bocanegra Vargas, Xinwei Ji +7
Artificial-intelligence (AI) agent frameworks have been developed for autonomous scientific simulations, but most current agent frameworks are tailored to a single or a small set o…
Magnetic Interactions between Nanoscale Domains in Correlated Liquids
Mohammadhasan Dinpajooh, Giovanna Ricchiuti, Andrew J. Ritchhart +6
The formation of nanoscale domains (NDs) in correlated liquids and the emerging collective magnetic properties have been suggested as key mechanisms governing ion transport under e…
Chemical Potential of a Flexible Polymer Liquid in a Coarse-Grained Representation
Mohammadhasan Dinpajooh, Jonathan Millis, James Donley +1
While the excess chemical potential is the key quantity in determining phase diagrams, its direct computation for high-density liquids of long polymer chains has posed a significan…
Heat Transport with a Twist
Ethan Abraham, Mohammadhasan Dinpajooh, Clàudia Climent +1
Despite the desirability of polymers for use in many products due to their flexibility, light weight, and durability, their status as thermal insulators has precluded their use in…
Quantum bath augmented stochastic nonequilibrium atomistic simulations for molecular heat conduction
Renai Chen, Mohammadhasan Dinpajooh, Abraham Nitzan
Classical molecular dynamics (MD) has been shown to be effective in simulating heat conduction in certain molecular junctions since it inherently takes into account some essential…
The First Direct Detection of Kirkwood Transitions in Concentrated Aqueous Electrolytes using Small Angle X-ray Scattering
Mohammadhasan Dinpajooh, Elisa Biasin, Christopher J. Mundy +6
Ion-ion correlations, screening, and equilibrium bulk structure in various concentrated electrolytes are investigated using synchrotron small angle X-ray scattering (SAXS), theory,…
Heat Conduction in Polymer Chains: Effect of Substrate on the Thermal Conductance
Mohammadhasan Dinpajooh, Abraham Nitzan
In standard molecular junctions, a molecular structure is placed between and connected to metal leads. Understanding how mechanical tuning in such molecular junctions can change he…
Composition and Resolution Dependence of Effective Coarse-Graining Potentials in Multi-Resolution Simulations
Mohammadhasan Dinpajooh, Marina G. Guenza
Given that the physical properties of polymeric liquids extend on a wide range of lengthscales, it is computationally convenient to represent them by coarse-grained (CG) descriptio…
Coarse-Graining Simulation Approaches for Polymer Melts: Range of Potential and Computational Efficiency
Mohammadhasan Dinpajooh, Marina G. Guenza
The integral equation coarse-graining (IECG) approach is a promising high-level coarse-graining (CG) method for polymer melts, with variable resolution from soft spheres to multi C…
Dielectric constant of water in the interface
Mohammadhasan Dinpajooh, Dmitry V. Matyushov
We define the dielectric constant (susceptibility) that should enter the Maxwell boundary value problem when applied to microscopic dielectric interfaces. The dielectric constant (…
Mobility of nanometer-size solutes in water driven by electric field
Mohammadhasan Dinpajooh, Dmitry V. Matyushov
We investigate the mobility of nanometer-size solutes in water in a uniform external electric field. General arguments are presented to show that a closed surface cutting a volume…