Search results for " Soft"

Dynamic Self-Consistent Field Approach for Studying Kinetic Processes in Multiblock Copolymer Melts

2020

The self-consistent field theory is a popular and highly successful theoretical framework for studying equilibrium (co)polymer systems at the mesoscopic level. Dynamic density functionals allow one to use this framework for studying dynamical processes in the diffusive, non-inertial regime. The central quantity in these approaches is the mobility function, which describes the effect of chain connectivity on the nonlocal response of monomers to thermodynamic driving fields. In a recent study [Mantha et al, Macromolecules 53, 3409 (2020)], we have developed a method to systematically construct mobility functions from reference fine-grained simulations. Here we focus on melts of linear chains …

Recent achievements in ab initio modelling of liquid water

2013

The application of newly developed first-principle modeling techniques to liquid water deepens our understanding of the microscopic origins of its unusual macroscopic properties and behaviour. Here, we review two novel ab initio computational methods: second-generation Car-Parrinello molecular dynamics and decomposition analysis based on absolutely localized molecular orbitals. We show that these two methods in combination not only enable ab initio molecular dynamics simulations on previously inaccessible time and length scales, but also provide unprecedented insights into the nature of hydrogen bonding between water molecules. We discuss recent applications of these methods to water cluste…

Adversarial reverse mapping of equilibrated condensed-phase molecular structures

2020

A tight and consistent link between resolutions is crucial to further expand the impact of multiscale modeling for complex materials. We herein tackle the generation of condensed molecular structures as a refinement -- backmapping -- of a coarse-grained structure. Traditional schemes start from a rough coarse-to-fine mapping and perform further energy minimization and molecular dynamics simulations to equilibrate the system. In this study we introduce DeepBackmap: A deep neural network based approach to directly predict equilibrated molecular structures for condensed-phase systems. We use generative adversarial networks to learn the Boltzmann distribution from training data and realize reve…

Modeling of biomolecular machines in non-equilibrium steady states

2021

Numerical computations have become a pillar of all modern quantitative sciences. Any computation involves modeling--even if often this step is not made explicit--and any model has to neglect details while still being physically accurate. Equilibrium statistical mechanics guides both the development of models and numerical methods for dynamics obeying detailed balance. For systems driven away from thermal equilibrium such a universal theoretical framework is missing. For a restricted class of driven systems governed by Markov dynamics and local detailed balance, stochastic thermodynamics has evolved to fill this gap and to provide fundamental constraints and guiding principles. The next step…

Sharp and fast: sensors and switches based on polymer brushes with adsorption-active minority chains.

2014

We propose a design for polymer-based sensors and switches with sharp switching transition and fast response time. The switching mechanism involves a radical change in the conformations of adsorption-active minority chains in a brush. Such transitions can be induced by a temperature change of only about ten degrees, and the characteristic time of the conformational change is less than a second. We present an analytical theory for these switches and support it by self-consistent field calculations and Brownian dynamics simulations.

Computer simulation of bottle-brush polymers with flexible backbone: good solvent versus theta solvent conditions.

2011

By Molecular Dynamics simulation of a coarse-grained bead-spring type model for a cylindrical molecular brush with a backbone chain of $N_b$ effective monomers to which with grafting density $\sigma$ side chains with $N$ effective monomers are tethered, several characteristic length scales are studied for variable solvent quality. Side chain lengths are in the range $5 \le N \le 40$, backbone chain lengths are in the range $50 \le N_b \le 200$, and we perform a comparison to results for the bond fluctuation model on the simple cubic lattice (for which much longer chains are accessible, $N_b \le 1027$, and which corresponds to an athermal, very good, solvent). We obtain linear dimensions of …

1-METHYLCYCLOPROPENE DELAYS RIPENING AND IMPROVES POSTHARVEST QUALITY OF WHITE FLESH LOQUAT

2015

The ethylene inhibitor 1-methylcyclopropene (1-MCP) delayed ripening and improved postharvest fruit quality of loquat (Eriobotrya japonica Lindl.). 1-MCP was used on the white flesh sub-acid loquat cultivars ‘Claudia’ and ‘BRT20’ to evaluate the possible effect on fruit ripening and to prevent negative effects of cold storage, like internal browning and flesh leatheriness. 1-MCP was applied at 2°C for 20 h and concentrations of 1 and 5 μl L-1. After 1-MCP treatment fruit were held at 2°C for 7, 14, and 21 days and then moved to 18°C for 5 days. Fruit flesh firmness, titratable acidity (TA), total soluble content (TSS), weight loss, internal browning and flesh leatheriness were evaluated at …

Risk issues for foreign software firms in China

2007

Wireless MAC processors: programming MAC protocols on commodity hardware

2012

Programmable wireless platforms aim at responding to the quest for wireless access flexibility and adaptability. This paper introduces the notion of wireless MAC processors. Instead of implementing a specific MAC protocol stack, Wireless MAC processors do support a set of Medium Access Control “commands” which can be run-time composed (programmed) through software-defined state machines, thus providing the desired MAC protocol operation. We clearly distinguish from related work in this area as, unlike other works which rely on dedicated DSPs or programmable hardware platforms, we experimentally prove the feasibility of the wireless MAC processor concept over ultra-cheap commodity WLAN hardw…

The Structure of Cholesterol in Lipid Rafts

2014

Rafts, or functional domains, are transient nano- or mesoscopic structures in the plasma membrane and are thought to be essential for many cellular processes such as signal transduction, adhesion, trafficking and lipid/protein sorting. Observations of these membrane heterogeneities have proven challenging, as they are thought to be both small and short-lived. With a combination of coarse-grained molecular dynamics simulations and neutron diffraction using deuterium labeled cholesterol molecules we observe raft-like structures and determine the ordering of the cholesterol molecules in binary cholesterol-containing lipid membranes. From coarse-grained computer simulations, heterogenous membra…