Results 61 to 70 of about 52,570 (259)
Metric tensor as the dynamical variable for variable cell-shape molecular dynamics
, 1997 We propose a new variable cell-shape molecular dynamics algorithm where the dynamical variables associated with the cell are the six independent dot products between the vectors defining the cell instead of the nine cartesian components of those vectors.
C. L. Cleveland +26 more
core +1 more source
, 2020 We show a relationship between the entropy production in stochastic thermodynamics and the stochastic interaction in the information integrated theory.
Amari, Shun-ichi +2 more
core +1 more source
Integrative Approaches for DNA Sequence‐Controlled Functional Materials
Advanced Functional Materials, EarlyView.DNA is emerging as a programmable building block for functional materials with applications in biomimicry, biochemical, and mechanical information processing. The integration of simulations, experiments, and machine learning is explored as a means to bridge DNA sequences with macroscopic material properties, highlighting current advances and providing ...
Aaron Gadzekpo +4 more
wiley +1 more source
A linear nonequilibrium thermodynamics approach to optimization of thermoelectric devices
, 2013 Improvement of thermoelectric systems in terms of performance and range of applications relies on progress in materials science and optimization of device operation. In this chapter, we focuse on optimization by taking into account the interaction of the
A Bejan +40 more
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Advanced Functional Materials, EarlyView.Dual‐cation site engineering unlocks stable and fast sodium storage in Na4VMn(PO4)3 cathodes. Li+ at Na2 suppresses Jahn‐Teller distortion, while K+ at Na1 expands ion channels, enabling synchronized V/Mn redox and quasi‐single‐phase kinetics. This atomic‐level strategy achieves ultralong cycling stability, high‐rate capability, and full cell viability
Jiaze Sun +8 more
wiley +1 more source
Global linear-irreversible principle for optimization in finite-time thermodynamics
, 2018 There is intense effort into understanding the universal properties of finite-time models of thermal machines---at optimal performance---such as efficiency at maximum power, coefficient of performance at maximum cooling power, and other such criteria. In
Johal, Ramandeep S.
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Role of Histidine‐Containing Peptoids in Accelerating the Kinetics of Calcite Growth
Advanced Functional Materials, EarlyView.Amphiphilic histidine‐containing peptoids mimic carbonic anhydrase (CA) to accelerate calcite step growth. In the presence of Zn2+, they promote the deprotonation of HCO3−, the desolvation of Ca2+, and the reorganization of interfacial hydration layers, thereby reducing the activation barrier for calcite growth.
Mingyi Zhang +5 more
wiley +1 more source
, 2013 Density-functional theory based global geometry optimization is used to scrutinize the possibility of using endohedrally-doped hydrogenated Si clusters as building blocks for constructing highly magnetic materials. In contrast to the known clathrate-type
Palagin, Dennis, Reuter, Karsten
core +1 more source
Generalized Finite-time Optimal Control Framework in Stochastic Thermodynamics
Optimal processes in stochastic thermodynamics are a frontier for understanding the control and design of non-equilibrium systems, with broad practical applications in biology, chemistry, and nanoscale/mesoscale systems. Optimal mass transport theory and thermodynamic geometry have emerged as optimal control methodology, but they are based on slow ...
Mohite, Atul Tanaji, Rieger, Heiko
openaire +2 more sources
Thermodynamic bounds and general properties of optimal efficiency and power in linear responses
Physical Review E, 2014 We study the optimal exergy efficiency and power for thermodynamic systems with Onsager-type "current-force" relationship describing the linear-response to external influences. We derive, in simple analytic forms, the maximum efficiency and optimal efficiency for maximum power for a thermodynamic machine described by a $N\times N$ symmetric Onsager ...
openaire +4 more sources