Related papers: Quantitative Phase Field Model for Electrochemical…
We present a new simulation method to calculate the free energy and the chemical potential of hard particle systems. The method relies on the introduction of a parameter dependent potential to smoothly transform between the hard particle…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
At low temperature a thermodynamic system undergoes a phase transition when a physical parameter passes through a singularity point of the free energy, corresponding to formation of a new order. At high temperature the thermal fluctuations…
In the last decade, there has been a surge of experiments showing that certain chemical reactions undergo an enormous boost when taken from bulk aqueous conditions to microdroplet environments. The microscopic basis of this phenomenon…
The mechanism of coalescence of aqueous droplet pairs under an electric field is quantitatively studied using microfluidics in quiescent conditions. We experimentally trap droplet pairs and apply electric fields with varying frequencies and…
A continuum density-field formulation with particle-scale resolution is constructed to simultaneously incorporate the orientation dependence of interparticle interactions and the rotational invariance of the system, a fundamental but…
Systems biology and whole-cell modelling are demanding increasingly comprehensive mathematical models of cellular biochemistry. These models require the development of simplified models of specific processes which capture essential…
We show that one can employ well-established numerical continuation methods to efficiently calculate the phase diagram for thermodynamic systems. In particular, this involves the determination of lines of phase coexistence related to first…
At high temperature and pressure, solid diffusion and chemical reactions between rock minerals lead to phase transformations. Chemical transport during uphill diffusion causes phase separation, that is, spinodal decomposition. Thus, to…
The Q-cycle mechanism entering the electron and proton transport chain in oxygenic photosynthesis is an example of how biological processes can be efficiently investigated with elementary microscopic models. Here we address the problem of…
A phase-space approach is used and benchmarked for the simulation of the continuous-time evolution of large registers of qubits. It is based on a statistical ensemble of independent mean-field trajectories, where mean field is introduced at…
Phase-field modeling is an elegant and versatile computation tool to predict microstructure evolution in materials in the mesoscale regime. However, these simulations require rigorous numerical solutions of differential equations, which are…
Cavity electromagnonic system, which simultaneously consists of cavities for photons, magnons (quanta of spin waves), and acoustic phonons, provides an exciting platform to achieve coherent energy transduction among different physical…
To advance understanding of cellular metabolism and reduce batch-to-batch variability in cell culture processes, this study introduces a multi-scale hybrid modeling framework designed to simulate and predict the dynamic behavior of CHO cell…
A novel energy minimization formulation of electrostatics that allows computation of the electrostatic energy and forces to any desired accuracy in a system with arbitrary dielectric properties is presented. An integral equation for the…
We provide a theoretical framework to describe the dynamics of a free-electron beam interacting with quantized bound systems in arbitrary electromagnetic environments. This expands the quantum optics toolbox to incorporate free-electron…
Thermoelectric energy conversion is a direct but low-efficiency process, which precludes the development of long-awaited wide-scale applications. As a breakthrough permitting a drastic performance increase is seemingly out of reach, we…
We study the Electroweak phase transition with the Standard Model effective field theory at finite temperature and finite density. Utilizing the dimensional reduction approach, we construct the tree dimensional thermal effective field…
We present an overview of phase field modeling of active matter systems as a tool for capturing various aspects of complex and active interfaces. We first describe how interfaces between different phases are characterized in phase field…
Hybrid quantum mechanics / molecular mechanics (QM/MM) models successfully describe the properties of biological macromolecules. However, most QM/MM methodologies are constrained to unrealistic gas phase models, thus limiting their…