相关论文: On Stress-Strain Responses and Young's Moduli of S…
Finding and sampling multiple reaction channels for molecular transitions remains an important challenge in physical chemistry. Here we show that the weighted ensemble (WE) path sampling method can readily sample multiple channels. In a…
I have carried out numerical first principles calculations of the pressure dependence of the elastic moduli for several ordered structures in the Aluminum-Lithium system, specifically FCC Al, FCC and BCC Li, L1_2 Al_3Li, and an ordered FCC…
The accurate springback prediction of dual phase (DP) steels has been reported as a major challenge. It was demonstrated that this was due to the lack of understanding of their nonlinear unloading behavior and especially the dependency of…
Polarizable Quantum Mechanics/Molecular Mechanics (QM/MM) approaches based on fluctuating charges and dipoles (QM/FQ(F$\mu$)) are formulated within the state-specific Vertical Excitation Model (VEM) to compute vertical excitation energies…
Modeling liquid crystal elastomers (LCEs) at the molecular level is crucial for the predictable design of energy-conversion and stimuli-responsive materials. Here, we develop a self-consistent field theory for LCEs which captures the…
We present evidence that numerically accurate quantum calculations employing modern internucleon forces do not reproduce the proton analyzing power, A_y, for p-3He elastic scattering at low energies. These calculations underpredict new…
Finite element analysis has been used successfully to estimate the effective properties of many types of composites. The prediction of effective elastic moduli of polymer-bonded explosives provides a new challenge. These particulate…
We show that the atomic force microscope can perform stress relaxation and creep compliance measurements on living cells. We propose a method to obtain the mechanical properties of the studied biomaterial: the relaxation time, the elastic…
A quasi-2D semiconductor carbon allotrope called tetrahexcarbon, also named tetragraphene, was recently proposed featuring an unusual structure combining squared and hexagonal rings. Mechanical and electronic properties of tetragraphene…
We developed a detailed microscopic method that describes the shear modulus anomaly of solid helium at low temperature. The shear modulus was calculated using the pinning length of dislocations determined in detail for both crossing network…
We measure the conductance of amine-terminated molecules by breaking Au point contacts in a molecular solution at room temperature. We find that the variability of the observed conductance for the diamine molecule-Au junctions is much less…
To avoid the impact of inherent natural imperfections on experimental outcomes during testing, a recently designed genuine triaxial apparatus has enabled the replication of conditions where the three principal stresses exhibit varying…
Molecular dynamics simulation study based on the EAM potential is carried out to investigate the effect of pressure on the rapid solidification of Aluminum. The radial distribution function is used to characterize the structure of the Al…
The eigenvectors of the electronic stress tensor have been identified as useful for the prediction of chemical reactivity because they determine the most preferred directions to move the bonds that correspond to a qualitative change in the…
In order to accelerate implementation of hyperelastic materials for finite element analysis, we developed an automatic numerical algorithm that only requires the strain energy function. This saves the effort on analytical derivation and…
Stoney formula is widely used to obtain the residual stress in the films on isotropic circular plates. However, significant errors would be introduced for large deformations because of the assumption of small deformation in the Stoney…
We present a novel hybrid quantum/classical (QM/MM) approach to the calculation of charged excitations in molecular solids based on the many-body Green's function $GW$ formalism. Molecules described at the $GW$ level are embedded into the…
Athermal systems across a large range of length scales, ranging from foams and granular bead packings to crumpled metallic sheets, exhibit slow stress relaxation when compressed. Experimentally they show a non-monotonic stress response when…
The mechanical response of intrinsically disordered proteins (IDPs) and polyampholyte (PA) chains is vital for understanding their biological functions and designing functional materials. We investigate the force-extension behavior of a PA…
The particle inertial effects on turbulence modulation in particle-laden channel flow are investigated through four-way coupled point-particle direct numerical simulations, with the mass loading fixed at $0.6$ and friction Stokes number…