Statistical mechanics

Related publications (32)

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical ...

Amer Chemical Soc2024

Digital-Image-Correlation for Simulating Cyclic Local Buckling in Steel Beams

Dimitrios Lignos, Albano António De Abreu E Presa De Castro E Sousa, Selimcan Ozden

Nonlinear continuum finite element (CFE) analyses rely on accurate multiaxial constitutive law formulations along with reliable imperfection patterns for simulating nonlinear geometric instabilities in steel members under mechanical loading. Validations of ...

Wiley2023

Nuclear Quantum Effects in Liquid Water at Near Classical Computational Cost Using the Adaptive Quantum Thermal Bath

Sara Bonella

We demonstrate the accuracy and efficiency of a recently introduced approach to account for nuclear quantum effects (NQEs) in molecular simulations: the adaptive quantum thermal bath (adQTB). In this method, zero-point energy is introduced through a genera ...

2021

Characterization of untransformed ferrite in 10Cr and 12Cr ODS steels

Roland Logé

Two new ferrito-martensitic oxide dispersion strengthened (ODS) steels reinforced with (Y, Ti, O) nanoparticles were elaborated using a high-energy attritor. The milled powder was consolidated by hot extrusion at 1050 degrees C. The two types of ODS steels ...

ELSEVIER SCI LTD2021

Entropic Fokker-Planck kinetic model

Mohammadhossein Gorji

The diffusion limit of kinetic systems has been subject of numerous studies since prominent works of Lebowitz et al. [1] and van Kampen [2]. More recently, the topic has seen a fresh interest from the rarefied gas simulation perspective. In particular, Fok ...

2021

Fluctuation relations for systems in a constant magnetic field

Sara Bonella, Alessandro Coretti

The validity of the fluctuation relations (FRs) for systems in a constant magnetic field is investigated. Recently introduced time-reversal symmetries that hold in the presence of static electric and magnetic fields and of deterministic thermostats are use ...

2020

Aerosol pH and liquid water content determine when particulate matter is sensitive to ammonia and nitrate availability

Athanasios Nenes

Nitrogen oxides (NOx) and ammonia (NH3) from anthropogenic and biogenic emissions are central contributors to particulate matter (PM) concentrations worldwide. The response of PM to changes in the emissions of both compounds is typically studied on a case- ...

Copernicus Publications2020

High Temperature-Stable Perovskite Solar Cell Based on Low-Cost Carbon Nanotube Hole Contact

Michael Graetzel, Ulf Anders Hagfeldt, Wolfgang Richard Tress, Michael Saliba, Antonio Abate, Juan-Pablo Correa-Baena, Konrad Domanski

Mixed ion perovskite solar cells (PSC) are manufactured with a metal-free hole contact based on press-transferred single-walled carbon nanotube (SWCNT) film infiltrated with 2,2,7,-7-tetrakis(N, N-di-p-methoxyphenylamine)-9,90-spirobifluorene (Spiro-OMeTAD ...

Wiley-Blackwell2017

Capacity and delay analysis of arterials with mixed autonomous and human-driven vehicles

Nikolaos Geroliminis, Mohsen Ramezani Ghalenoei

2017

Thermocouple Thermal Inertia Effects on Impingement Heat Transfer Experiments Using the Transient Liquid Crystal Technique

Peter Ott, Alexandros Terzis, Bernhard Weigand

The transient liquid crystal technique is widely used for impingement heat transfer experiments. Additionally, due to the difficulty of producing pure temperature steps in the flow, many authors assumed the fluid temperature evolution as a series of step c ...

IOP Publishing2012

Upper critical fields well above 100 T for the superconductor SmFeAsO0.85F0.15 with T-c=46 K

Marco Cantoni

We report specific-heat measurements at magnetic fields up to 20 T on the recently discovered superconductor SmFeAsO0.85F0.15. The B-T diagram of a polycrystalline SmFeAsO0.85F0.15 sample with T-c=46 K was investigated. The temperature dependence of B-c2 w ...

2008

Heated membranes prevent clogging of apertures in nanostencil lithography

Jürgen Brugger, Andreea Veronica Savu, Shenqi Xie

We demonstrate a novel concept for nanostencil lithography with an integrated microhotplate on the stencil membrane aimed at eliminating or reducing aperture clogging during metal deposition. The stencil can be locally heated up by the embedded Pt coils to ...

2011