相关论文: Supramolecule Structure for Amphiphilic Molecule b…
Biological cells utilize membranes and liquid-like droplets, known as biomolecular condensates, to structure their interior. The interaction of droplets and membranes, despite being involved in several key biological processes, is so far…
Three-dimensional, time-dependent direct simulations of step emulsification micro-devices highlight two essential mechanisms for droplet formation: first, the onset of an adverse pressure gradient driving a back-flow of the continuous phase…
We present a method based on a time domain simulation of wave propagation that allows studying the optical response of a broad range of dielectric photonic structures. This method is particularly suitable for dealing with complex biological…
We investigate the structure of a dilute mixture of amphiphilic dimers and spherical particles, a model relevant to the problem of encapsulating globular "guest" molecules in a dispersion. Dimers and spheres are taken to be hard particles,…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
We use molecular dynamics (MD) simulations to study surface-directed spinodal decomposition (SDSD) in unstable binary ($AB$) fluid mixtures at wetting surfaces. The thickness of the wetting layer $R_1$ grows with time $t$ as a power-law…
We investigate with computer simulations the critical radius of pores in a lipid bilayer membrane. Ilton et al. (2016) recently showed that nucleated pores in a homopolymer film can increase or decrease in size, depending on whether they…
In this paper we propose a dual-time stepping scheme for the Smoothed Particle Hydrodynamics (SPH) method. Dual-time stepping has been used in the context of other numerical methods for the simulation of incompressible fluid flows. Here we…
We formulate the configurational partition function for dendrimers, taking explicit account of their conformations and segmental interactions. Two approximate schemes are presented, one based on the effective dendrimer-dendrimer…
Recent experiments with amyloid-beta (Abeta) peptide suggest that formation of toxic oligomers may be an important contribution to the onset of Alzheimer's disease. The toxicity of Abeta oligomers depends on their structure, which is…
We introduce a framework for model reduction of chain models for dissipative particle dynamics (DPD) simulations, where the characteristic size of the chain, pressure, density, and temperature are preserved. The proposed methodology reduces…
We present a novel approach of mapping dissipative particle dynamics (DPD) into classical molecular dynamics. By introducing the invariant volume element representing the swarm of atoms we show that the interactions between the emerging…
We introduce a new platform for quantum simulation of many-body systems based on nonspherical atoms or molecules with zero dipole moment but possessing a significant value of electric quadrupole moment. We consider a quadrupolar Fermi gas…
A striking feature of the collective behavior of spherical microswimmers is that for sufficiently strong self-propulsion they phase-separate into a dense cluster coexisting with a low-density dis- ordered surrounding. Extending our previous…
The self-assembly of copolymeric vesicles and micelles in micromixers is studied by External Potential Dynamics (EPD) simulations -- a dynamic density functional approach that explicitly accounts for the polymer architecture both at the…
Cell deformability is an essential determinant for tissue-scale mechanical nature, such as fluidity and rigidity, and is thus crucial for understanding tissue homeostasis and stable developmental processes. However, numerical simulations…
Emergent phenomena share the fascinating property of not being obvious consequences of the design of the system in which they appear. This characteristic is no less relevant when attempting to simulate such phenomena, given that the outcome…
Mesoscopic molecular dynamics simulations are used to determine the large scale structure of several binary polymer mixtures of various chemical architecture, concentration, and thermodynamic conditions. By implementing an analytical…
The layered crystal formation in dusty plasma medium depicted by the Yukawa interaction amidst dust has been investigated using Molecular Dynamics simulations. The multilayer structures are shown to form in the presence of a combined…
The emergence of membranous compartments (protocells) with encapsulated genetic material was a crucial step life's origin and evolution. The hot spring hypothesis for the origin of life suggests that protocells could have formed in hot…