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The immersion of a single ion confined by a radiofrequency trap in an ultracold atomic gas extends the concept of buffer gas cooling to a new temperature regime. The steady state energy distribution of the ion is determined by its kinetics…
We propose a method to efficiently determine the optimal coarse-grained force field in mesoscopic stochastic simulations of Newtonian fluid and polymer melt systems modeled by dissipative particle dynamics (DPD) and energy conserving…
A high-fidelity kinetic Monte Carlo (KMC) simulation method (T. Treeratanaphitak, M. Pritzker, N. M. Abukhdeir, Electrochim. Acta 121 (2014) 407--414) using the semi-empirical multi-body embedded-atom method (EAM) potential has been…
Understanding the performance of electrochemical energy storage systems requires probing the electrochemical properties at each layer and interface during cell operation. While traditional onboard and operando methods can measure impedance,…
Taking into account the nonequivalence of fixed-force and fixed-length ensembles in the weak-force regime, equations of state are derived that describe the equilibrium extension or compression of an ideal Gaussian polymer chain in response…
We present a computation of elastic energy loss of hard partons traversing the bulk hydrodynamical medium created in ultrarelativistic heavy-ion collisions. The model is based on perturbative Quantum Chromodynamics (pQCD) cross sections for…
Radiation hydrodynamical transport of ionization fronts in the next generation of cosmological reionization simulations holds the promise of predicting UV escape fractions from first principles as well as investigating the role of…
We consider the efficiency of chemical energy extraction from the environment by the growth of a copolymer made of two constituent units in the entropy-driven regime. We show that the thermodynamic nonlinearity associated with the…
Electroactive polymers (EAP) are smart materials that can be used as actuators, sensors or energy harvesters in many fields. We had previously studied an ionic metal-polymer composites (IPMC), which consists in an ionic polymer film such as…
We present a study of vibrational quenching and chemical processes of molecular ions immersed in an ultracold atomic gas by means of the quasi-classical trajectory (QCT) method. In particular, BaRb$^+(v)$ + Rb collisions are studied at cold…
In this paper, explicit method of constructing approximations (the Triangle Entropy Method) is developed for nonequilibrium problems. This method enables one to treat any complicated nonlinear functionals that fit best the physics of a…
We report the implementation of equation-of-motion coupled-cluster (EOMCC) method in the four-component relativistic framework with the spherical atomic potential to generate the excited states from a closed-shell atomic configuration. This…
We propose a new sensitivity analysis methodology for complex stochastic dynamics based on the Relative Entropy Rate. The method becomes computationally feasible at the stationary regime of the process and involves the calculation of…
A new approach is developed to integrate numerically the equations of motion for systems of interacting rigid polyatomic molecules. With the aid of a leapfrog framework, we directly involve principal angular velocities into the integration,…
The Hagedorn regime of string theory is usually understood as an equilibrium limiting phenomenon: the exponential growth of the density of states makes the canonical partition function singular at the Hagedorn temperature, while in the…
The integrable system is constrained strictly by the conservation law during the time evolution, and the nearly integrable system or nonintegrable system is also constrained by the conserved parameters (like the constants of motion) with…
Decoherent quantum equations of motion are derived that yield the trajectory of an open quantum system. The viscosity of superfluid Lennard-Jones helium-4 is obtained with a quantum stochastic molecular dynamics algorithm. The momentum…
We develop the theory describing the quantum coupled dynamics of the center-of-mass motion of a nanoparticle and an ensemble of ions co-trapped in a dual-frequency linear Paul trap. We first derive analytical expressions for the motional…
High-entropy MBenes (HE-MBenes) represent a promising, unexplored class of 2D materials for electrocatalysis. In this work, we present a systematic computational screening of 56 equiatomic quinary HE-MBene compositions from the {Ti, V, Cr,…
We study under which conditions an overdamped regime can be attained in the dynamic evolution of a quantum field configuration. Using a real-time formulation of finite temperature field theory, we compute the effective evolution equation of…