Overcoming Large Time- and Length-Scale Challenges in Molecular Modeling

2010 ◽  
pp. 1-12
Author(s):  
Timothy Morrow
Keyword(s):  
Molecular Modeling ◽  
Large Time ◽  
Length Scale ◽  
Scale Challenges

scholarly journals Thermodynamics at Very Long Time and Space Scales

Entropy ◽  
2020 ◽  
Vol 22 (10) ◽  
pp. 1090 ◽  
Author(s):  
Bjarne Andresen ◽  
Christopher Essex
Keyword(s):  
Large Time ◽  
Additional Constraint ◽  
Time Averaging ◽  
Length Scale ◽  
Slow Time ◽  
The Past ◽  
New Concepts ◽  
Molecular Scale ◽  
Long Time ◽  
Order Of Magnitude

Any observation, and hence concept, is limited by the time and length scale of the observer and his instruments. Originally, we lived on a timescale of minutes and a length scale of meters, give or take an order of magnitude or two. Therefore, we devloped laboratory sized concepts, like volume, pressure, and temperature of continuous media. The past 150 years we managed to observe on the molecular scale and similarly nanoseconds timescale, leading to atomic physics that requires new concepts. In this paper, we are moving in the opposite direction, to extremely large time and length scales. We call this regime “slow time”. Here, we explore which laboratory concepts still apply in slow time and which new ones may emerge. E.g., we find that temperature no longer exists and that a new component of entropy emerges from long time averaging of other quantities. Just as finite-time thermodynamics developed from the small additional constraint of a finite process duration, here we add a small new condition, the very long timescale that results in a loss of temporal resolution, and again look for new structure.

Biomimetic materials: An introduction

1992 ◽  
Vol 50 (2) ◽  
pp. 1020-1021 ◽  
Author(s):  
M. Sarikaya ◽  
J. T. Staley ◽  
I. A. Aksay
Keyword(s):  
Self Assembly ◽  
Structural Control ◽  
Hierarchical Structures ◽  
Ceramic Composites ◽  
Advanced Materials ◽  
Length Scale ◽  
Spider Webs ◽  
Biomimetic Materials ◽  
Synthetic Materials ◽  
All Ceramic

Biomimetics is an area of research in which the analysis of structures and functions of natural materials provide a source of inspiration for design and processing concepts for novel synthetic materials. Through biomimetics, it may be possible to establish structural control on a continuous length scale, resulting in superior structures able to withstand the requirements placed upon advanced materials. It is well recognized that biological systems efficiently produce complex and hierarchical structures on the molecular, micrometer, and macro scales with unique properties, and with greater structural control than is possible with synthetic materials. The dynamism of these systems allows the collection and transport of constituents; the nucleation, configuration, and growth of new structures by self-assembly; and the repair and replacement of old and damaged components. These materials include all-organic components such as spider webs and insect cuticles (Fig. 1); inorganic-organic composites, such as seashells (Fig. 2) and bones; all-ceramic composites, such as sea urchin teeth, spines, and other skeletal units (Fig. 3); and inorganic ultrafine magnetic and semiconducting particles produced by bacteria and algae, respectively (Fig. 4).

Facet Topography and Dislocation Structure as a Possible Source for Electrical Heterogeneity in [001] TILT Bicrystals of YBa2Cu3O7-δ

1996 ◽  
Vol 54 ◽  
pp. 338-339
Author(s):  
I-Fei Tsu ◽  
D.L. Kaiser ◽  
S.E. Babcock
Keyword(s):  
Grain Boundary ◽  
Critical Current Density ◽  
Critical Current ◽  
Current Density ◽  
Electromagnetic Properties ◽  
Length Scale ◽  
Density Values ◽  
Current Densities ◽  
Applied Fields ◽  
A Current

A current theme in the study of the critical current density behavior of YBa2Cu3O7-δ (YBCO) grain boundaries is that their electromagnetic properties are heterogeneous on various length scales ranging from 10s of microns to ˜ 1 Å. Recently, combined electromagnetic and TEM studies on four flux-grown bicrystals have demonstrated a direct correlation between the length scale of the boundaries’ saw-tooth facet configurations and the apparent length scale of the electrical heterogeneity. In that work, enhanced critical current densities are observed at applied fields where the facet period is commensurate with the spacing of the Abrikosov flux vortices which must be pinned if higher critical current density values are recorded. To understand the microstructural origin of the flux pinning, the grain boundary topography and grain boundary dislocation (GBD) network structure of [001] tilt YBCO bicrystals were studied by TEM and HRTEM.

NMR and molecular modeling: application to wine ageing

1998 ◽  
Vol 95 (2) ◽  
pp. 357-365 ◽  
Author(s):  
C. Saucier ◽  
I. Pianet ◽  
M. Laguerre ◽  
Y. Glories
Keyword(s):  
Molecular Modeling ◽  
Wine Ageing

Kemit : an interactive molecular modeling program based on the PHIGS+ standard

1991 ◽  
Vol 88 ◽  
pp. 2497-2503 ◽  
Author(s):  
DJ Vanderveken ◽  
G Baudoux ◽  
F Durant ◽  
DP Vercauteren
Keyword(s):  
Molecular Modeling

Identification of the characteristic length scale for fatigue cracking in fretting contacts

1998 ◽  
Vol 08 (PR8) ◽  
pp. Pr8-159-Pr8-166 ◽  
Author(s):  
S. Fouvry ◽  
Ph. Kapsa ◽  
F. Sidoroff ◽  
L. Vincent
Keyword(s):  
Characteristic Length ◽  
Fatigue Cracking ◽  
Length Scale ◽  
Characteristic Length Scale
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