相关论文: COOEE bitumen. Chemical aging
Hot Jupiters present a unique opportunity for measuring how planet formation history shapes present-day atmospheric composition. However, due to the myriad pathways influencing composition, a well-constructed sample of planets is needed to…
Living cells exhibit a complex organization comprising numerous compartments, among which are RNA- and protein-rich membraneless, liquid-like organelles known as biomolecular condensates. Energy-consuming processes regulate their formation…
Clay-polymer dispersions in aqueous solutions have attracted a great interest in recent years due to their industrial applications and intriguing physical properties. Aqueous solutions of bare Laponite particles are known to age…
Controlling the self-assembly of surface-adsorbed molecules into nanostructures requires understanding physical mechanisms that act across multiple length and time scales. By combining scanning tunneling microscopy with hierarchical ab…
Aging to the equilibrium liquid state of organic glasses is studied. The glasses were prepared by cooling the liquid to temperatures just below the glass transition. Aging following a temperature jump was studied by measuring the dielectric…
Active solids combine internal active driving with elasticity to realize states with nonequilibrium mechanics and autonomous motion. They are often studied in overdamped settings, e.g., in soft materials, and the role of inertia is less…
Most computer simulations of molecular dynamics take place under equilibrium conditions--in a closed, isolated system, or perhaps one held at constant temperature or pressure. Sometimes, extra tensions, shears, or temperature gradients are…
Using ab initio molecular dynamics (AIMD) simulations, based on density functional theory that also accounts for van der Waals interactions, we study the oxidation of gas phase CO on MoSe$_2$ with a Se vacancy and oxygen coverage of…
We present a hybrid simulation method which allows one to study the dynamical evolution of self-assembling (co)polymer solutions in the presence of hydrodynamic interactions. The method combines an established dynamic density functional…
A molecular level analysis of segmental trajectories obtained from molecular dynamics simulations is used to obtain the full relaxation time spectrum in aging polymer glasses subject to three different deformation protocols. As in…
Aromatic compounds form an unusual kind of hydrogen bond with water and ammonia molecules, known as the $\pi$-hydrogen bond. In this work, we report ab initio path integral molecular dynamics simulations enhanced by machine-learning…
The early planetesimal growth proceeds through a sequence of sticking collisions of dust agglomerates. Very uncertain is still the relative velocity regime in which growth rather than destruction can take place. The outcome of a collision…
Molecular dynamics is a valuable tool to probe biological processes at the atomistic level - a resolution often elusive to experiments. However, the credibility of molecular models is limited by the accuracy of the underlying force field,…
Transition metal complexes for photochemical applications often feature a high density of electron-vibrational states characterized by nonadiabatic and spin-orbit couplings. Overall, the dynamics after photoexcitation is shaped by rapid…
The molecular energies of chemical systems have been successfully calculated on quantum computers, however, more attention has been paid to the dynamic process of chemical reactions in practical application, especially in catalyst design,…
Ageing in systems without detailed balance is studied in bosonic contact and pair-contact processes with Levy diffusion. In the ageing regime, the dynamical scaling of the two-time correlation function and two-time response function is…
We developed a new mechanical model for determining the compression and shear mechanical behavior of four different hemoglobin structures. Previous studies on hemoglobin structures have focused primarily on overall mechanical behavior;…
We use confocal microscopy to directly visualize the dynamics of aging colloidal glasses. We prepare a colloidal suspension at high density, a simple model system which shares many properties with other glasses, and initiate experiments by…
Ultrafast chemical reactions are difficult to simulate because they involve entangled, many-body wavefunctions whose computational complexity grows rapidly with molecular size. In photochemistry, the breakdown of the Born-Oppenheimer…
Chemical composition of a molecular cloud is highly sensitive to the physical properties of the cloud. In order to obtain the chemical composition around a star forming region, we carry out a two dimensional hydrodynamical simulation of the…