Publication

Effects of Degrees of Freedom on Calculating Diffusion Properties in Nanoporous Materials br

Publications associées (32)

We provide a theoretical description of dynamical heterogeneities in glass-forming liquids, based on the premise that relaxation occurs via local rearrangements coupled by elasticity. In our framework, the growth of the dynamical correlation length e and o ...

College Pk2023

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Reliable predictions of sea level rise require a quantitative understanding of the mass balance of the Antarctic ice sheet. Water vapor exchange between snow and the atmospheric boundary layer may be an important term in the mass balance equation but curre ...

2023

Uncertainty estimation for molecular dynamics and sampling

Michele Ceriotti, Federico Grasselli, Yongbin Zhuang, Venkat Kapil, Kevin Rossi, Edgar Albert Engel, Giulio Imbalzano

Machine-learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale, and complexity. Given the interpolative nature of these models, the r ...

2021

Invariance principles in the theory and computation of transport coefficients

Federico Grasselli

In this work, we elaborate on two recently discovered invariance principles, according to which transport coefficients are, to a large extent, independent of the microscopic definition of the densities and currents of the conserved quantities being transpo ...

2021

We study the evolution of the maximum energy E-max(t) reached between time 0 and time t in the dynamics of simple models with glassy energy landscapes, after an instant quench from infinite temperature to a target temperature T. Through a detailed descript ...

IOP PUBLISHING LTD2019

The role of atomistic simulations in probing hydrogen effects on plasticity and embrittlement in metals

William Curtin, Ali Tehranchi

Atomistic simulations are a powerful complement to experimental probes for understanding the nanoscale processes associated with the effects of hydrogen (H) on plasticity and fracture that are the underlying causes of hydrogen embrittlement (HE). Current e ...

PERGAMON-ELSEVIER SCIENCE LTD2019

Treatment of long-range interactions arising in the Enskog-Vlasov description of dense fluids

Mohammadhossein Gorji, Mohsen Sadr

The kinetic theory of rarefied gases and numerical schemes based on the Boltzmann equation, have evolved to the cornerstone of non-equilibrium gas dynamics. However, their counterparts in the dense regime remain rather exotic for practical non-continuum sc ...

2019

Water Activity from Equilibrium Molecular Dynamics Simulations and Kirkwood-Buff Theory

Satoshi Takahama, Mária Lbadaoui-Darvas

Water activity and related thermodynamic properties are calculated for several aqueous solutions using equilibrium molecular dynamics in conjunction with the recent extension of the Kirkwood-Buff (KB) theory for closed systems. The general applicability of ...

AMER CHEMICAL SOC2019

Predicting polymorphism in molecular crystals using orientational entropy

Pablo Miguel Piaggi, Michele Parrinello

We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant polymorphs. This id ...

2018

Treatment of long-range interactions arising in the Enskog-Vlasov description of dense fluids

Mohammadhossein Gorji

2018

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