scholarly journals Reaction Path Optimization and Sampling Methods and Their Applications for Rare Events

10.5772/35351 ◽  
2012 ◽  
Author(s):  
Peng Tao ◽  
Joseph D. ◽  
Bernard R.
Keyword(s):  
Sampling Methods ◽  
Rare Events ◽  
Reaction Path ◽  
Path Optimization

Improved transition path sampling methods for simulation of rare events

2008 ◽  
Vol 128 (14) ◽  
pp. 144104 ◽  
Author(s):  
Manan Chopra ◽  
Rohit Malshe ◽  
Allam S. Reddy ◽  
J. J. de Pablo
Keyword(s):  
Sampling Methods ◽  
Rare Events ◽  
Path Sampling ◽  
Transition Path ◽  
Transition Path Sampling

An improved reaction path optimization method using a chain of conformations

2018 ◽  
Vol 699 ◽  
pp. 255-260
Author(s):  
Toshio Asada ◽  
Nozomi Sawada ◽  
Takuya Nishikawa ◽  
Shiro Koseki
Keyword(s):  
Reaction Path ◽  
Optimization Method ◽  
Path Optimization ◽  
A Chain

Use of 2½ D imaging in analysis of NiTi martensite

1978 ◽  
Vol 36 (1) ◽  
pp. 610-611
Author(s):  
G. M. Michal
Keyword(s):  
Memory Effect ◽  
Monoclinic Phase ◽  
Reaction Path ◽  
Structural Characteristics ◽  
Salient Feature ◽  
Martensite Phase ◽  
Orientation Relationships ◽  
Low Symmetry ◽  
Hydride Phases ◽  
Unusual Shape

Several TEM investigations have attempted to correlate the structural characteristics to the unusual shape memory effect in NiTi, the consensus being the essence of the memory effect is ostensible manifest in the structure of NiTi transforming martensitic- ally from a B2 ordered lattice to a low temperature monoclinic phase. Commensurate with the low symmetry of the martensite phase, many variants may form from the B2 lattice explaining the very complex transformed microstructure. The microstructure may also be complicated by the enhanced formation of oxide or hydride phases and precipitation of intermetallic compounds by electron beam exposure. Variants are typically found in selfaccommodation groups with members of a group internally twinned and the twins themselves are often observed to be internally twinned. Often the most salient feature of a group of variants is their close clustering around a given orientation. Analysis of such orientation relationships may be a key to determining the nature of the reaction path that gives the transformation its apparently perfect reversibility.

Going Beyond 3-D Imaging: Automated 3-D Montaged image Analysis of Cytological Specimens

1996 ◽  
Vol 54 ◽  
pp. 282-283
Author(s):  
Badrinath Roysam ◽  
Hakan Ancin ◽  
Douglas E. Becker ◽  
Robert W. Mackin ◽  
Matthew M. Chestnut ◽  
...  
Keyword(s):  
Image Analysis ◽  
Structural Changes ◽  
Sampling Methods ◽  
Spatial Clustering ◽  
Three Dimensional ◽  
Field Of View ◽  
Cell Counting ◽  
Depth Of Field ◽  
Tissue Cell ◽  
Tissue Organization

This paper summarizes recent advances made by this group in the automated three-dimensional (3-D) image analysis of cytological specimens that are much thicker than the depth of field, and much wider than the field of view of the microscope. The imaging of thick samples is motivated by the need to sample large volumes of tissue rapidly, make more accurate measurements than possible with 2-D sampling, and also to perform analysis in a manner that preserves the relative locations and 3-D structures of the cells. The motivation to study specimens much wider than the field of view arises when measurements and insights at the tissue, rather than the cell level are needed.The term “analysis” indicates a activities ranging from cell counting, neuron tracing, cell morphometry, measurement of tracers, through characterization of large populations of cells with regard to higher-level tissue organization by detecting patterns such as 3-D spatial clustering, the presence of subpopulations, and their relationships to each other. Of even more interest are changes in these parameters as a function of development, and as a reaction to external stimuli. There is a widespread need to measure structural changes in tissue caused by toxins, physiologic states, biochemicals, aging, development, and electrochemical or physical stimuli. These agents could affect the number of cells per unit volume of tissue, cell volume and shape, and cause structural changes in individual cells, inter-connections, or subtle changes in higher-level tissue architecture. It is important to process large intact volumes of tissue to achieve adequate sampling and sensitivity to subtle changes. It is desirable to perform such studies rapidly, with utmost automation, and at minimal cost. Automated 3-D image analysis methods offer unique advantages and opportunities, without making simplifying assumptions of tissue uniformity, unlike random sampling methods such as stereology.12 Although stereological methods are known to be statistically unbiased, they may not be statistically efficient. Another disadvantage of sampling methods is the lack of full visual confirmation - an attractive feature of image analysis based methods.

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